(3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one

C9H14O6 — CID 70151983

IUPAC(3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
SMILESCC1(C)O[C@@H]2O[C@H]([C@H](O)CO)C(=O)[C@H]2O1
InChIInChI=1S/C9H14O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7-,8+/m1/s1
InChIKeyZSGOTPVPXVZYLD-JBBNEOJLSA-N
MW218.20 g/mol
LogP-1.21
Rot. Bonds2

About (3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one

(3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one (PubChem CID 70151983) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
PubChem CID70151983
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
SMILESCC1(C)O[C@@H]2O[C@H]([C@H](O)CO)C(=O)[C@H]2O1
InChIInChI=1S/C9H14O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7-,8+/m1/s1
InChIKeyZSGOTPVPXVZYLD-JBBNEOJLSA-N
XLogP-1.21
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The IUPAC name of (3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one (CID 70151983) is (3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one.
What is the SMILES notation for (3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The canonical SMILES for (3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one is CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)C(=O)[C@H]2O1.
What is the InChIKey of (3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The InChIKey is ZSGOTPVPXVZYLD-JBBNEOJLSA-N. The full InChI is InChI=1S/C9H14O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7-,8+/m1/s1.
What are the key properties of (3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
(3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one has a molecular weight of 218.20 g/mol, XLogP of -1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one is sourced from PubChem (CID 70151983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).