(3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C16H24O6 — CID 18652541

IUPAC(3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC1OCC([C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC2CCCCO2)O1
InChIInChI=1S/C16H24O6/c1-9-19-8-13(20-9)16-10-6-14(17)21-11(10)7-12(16)22-15-4-2-3-5-18-15/h9-13,15-16H,2-8H2,1H3/t9?,10-,11-,12+,13?,15?,16+/m0/s1
InChIKeyTZDRDKPFGFCYCX-RWKRMSAGSA-N
MW312.36 g/mol
LogP1.61
Rot. Bonds3

About (3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18652541) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID18652541
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC1OCC([C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC2CCCCO2)O1
InChIInChI=1S/C16H24O6/c1-9-19-8-13(20-9)16-10-6-14(17)21-11(10)7-12(16)22-15-4-2-3-5-18-15/h9-13,15-16H,2-8H2,1H3/t9?,10-,11-,12+,13?,15?,16+/m0/s1
InChIKeyTZDRDKPFGFCYCX-RWKRMSAGSA-N
XLogP1.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18652541) is (3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC1OCC([C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC2CCCCO2)O1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is TZDRDKPFGFCYCX-RWKRMSAGSA-N. The full InChI is InChI=1S/C16H24O6/c1-9-19-8-13(20-9)16-10-6-14(17)21-11(10)7-12(16)22-15-4-2-3-5-18-15/h9-13,15-16H,2-8H2,1H3/t9?,10-,11-,12+,13?,15?,16+/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 312.36 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(2-methyl-1,3-dioxolan-4-yl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18652541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).