[(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate

C15H22O8 — CID 14158143

IUPAC[(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OCC(C)[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O8/c1-7-5-20-15-12(7)14(22-10(4)18)13(21-9(3)17)11(23-15)6-19-8(2)16/h7,11-15H,5-6H2,1-4H3/t7?,11-,12-,13-,14-,15+/m1/s1
InChIKeyYECBGCAEWNZZIG-VVKIIABCSA-N
MW330.33 g/mol
LogP0.42
Rot. Bonds4

About [(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate

[(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate (PubChem CID 14158143) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is [(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate
PubChem CID14158143
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name[(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2OCC(C)[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O8/c1-7-5-20-15-12(7)14(22-10(4)18)13(21-9(3)17)11(23-15)6-19-8(2)16/h7,11-15H,5-6H2,1-4H3/t7?,11-,12-,13-,14-,15+/m1/s1
InChIKeyYECBGCAEWNZZIG-VVKIIABCSA-N
XLogP0.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate with MolForge

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Related Compounds

[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate
CID 102136048
[(2R)-6,7-diacetyloxy-2-methoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 71171228
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate?
The IUPAC name of [(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate (CID 14158143) is [(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2OCC(C)[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate?
The InChIKey is YECBGCAEWNZZIG-VVKIIABCSA-N. The full InChI is InChI=1S/C15H22O8/c1-7-5-20-15-12(7)14(22-10(4)18)13(21-9(3)17)11(23-15)6-19-8(2)16/h7,11-15H,5-6H2,1-4H3/t7?,11-,12-,13-,14-,15+/m1/s1.
What are the key properties of [(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate?
[(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate has a molecular weight of 330.33 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-6-yl]methyl acetate is sourced from PubChem (CID 14158143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).