1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone

C60H90O30 — CID 159766437

IUPAC1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone
SMILESCC(=O)[C@@]1(C)O[C@@]2(C)O[C@@](C)(C(C)=O)C[C@]2(O)O1.CC(=O)[C@@]1(C)O[C@@]2(C)O[C@](C)(C(C)=O)C[C@@]2(O)O1.CC(=O)[C@@]1(C)O[C@]2(C)O[C@](C)(C(C)=O)C[C@@]2(O)O1.CC(=O)[C@]1(C)O[C@]2(C)O[C@@](C)(C(C)=O)C[C@]2(O)O1.CC(=O)[C@]1(C)O[C@]2(C)O[C@](C)(C(C)=O)C[C@@]2(O)O1
InChIInChI=1S/5C12H18O6/c5*1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h5*15H,6H2,1-5H3/t2*9-,10+,11-,12+;2*9-,10-,11+,12+;9-,10-,11-,12+/m10100/s1
InChIKeyNFOGHXVQIXKDQJ-AIZOXPDJSA-N
MW1291.35 g/mol
LogP2.56
Rot. Bonds10

About 1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone

1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone (PubChem CID 159766437) has the molecular formula C60H90O30 and a molecular weight of 1291.35 g/mol. Its IUPAC name is 1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone
PubChem CID159766437
Molecular FormulaC60H90O30
Molecular Weight1291.35 g/mol
Exact Mass1290.55
IUPAC Name1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone
SMILESCC(=O)[C@@]1(C)O[C@@]2(C)O[C@@](C)(C(C)=O)C[C@]2(O)O1.CC(=O)[C@@]1(C)O[C@@]2(C)O[C@](C)(C(C)=O)C[C@@]2(O)O1.CC(=O)[C@@]1(C)O[C@]2(C)O[C@](C)(C(C)=O)C[C@@]2(O)O1.CC(=O)[C@]1(C)O[C@]2(C)O[C@@](C)(C(C)=O)C[C@]2(O)O1.CC(=O)[C@]1(C)O[C@]2(C)O[C@](C)(C(C)=O)C[C@@]2(O)O1
InChIInChI=1S/5C12H18O6/c5*1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h5*15H,6H2,1-5H3/t2*9-,10+,11-,12+;2*9-,10-,11+,12+;9-,10-,11-,12+/m10100/s1
InChIKeyNFOGHXVQIXKDQJ-AIZOXPDJSA-N
XLogP2.56
TPSA410.30 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.35
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Analyze 1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
The IUPAC name of 1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone (CID 159766437) is 1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
The canonical SMILES for 1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone is CC(=O)[C@@]1(C)O[C@@]2(C)O[C@@](C)(C(C)=O)C[C@]2(O)O1.CC(=O)[C@@]1(C)O[C@@]2(C)O[C@](C)(C(C)=O)C[C@@]2(O)O1.CC(=O)[C@@]1(C)O[C@]2(C)O[C@](C)(C(C)=O)C[C@@]2(O)O1.CC(=O)[C@]1(C)O[C@]2(C)O[C@@](C)(C(C)=O)C[C@]2(O)O1.CC(=O)[C@]1(C)O[C@]2(C)O[C@](C)(C(C)=O)C[C@@]2(O)O1.
What is the InChIKey of 1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
The InChIKey is NFOGHXVQIXKDQJ-AIZOXPDJSA-N. The full InChI is InChI=1S/5C12H18O6/c5*1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h5*15H,6H2,1-5H3/t2*9-,10+,11-,12+;2*9-,10-,11+,12+;9-,10-,11-,12+/m10100/s1.
What are the key properties of 1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone has a molecular weight of 1291.35 g/mol, XLogP of 2.56, 10 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2S,3aS,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aS,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5S,6aR)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone;1-[(2R,3aR,5R,6aS)-2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl]ethanone is sourced from PubChem (CID 159766437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).