(3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one

C14H22O3 — CID 139362449

IUPAC(3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
SMILESC/C1=C\CC[C@@](C)(O)C[C@H]2OC(=O)C[C@@H]2CC1
InChIInChI=1S/C14H22O3/c1-10-4-3-7-14(2,16)9-12-11(6-5-10)8-13(15)17-12/h4,11-12,16H,3,5-9H2,1-2H3/b10-4+/t11-,12+,14+/m0/s1
InChIKeySKYVNIRRBUYWGM-LKKVEMISSA-N
MW238.33 g/mol
LogP2.58
Rot. Bonds

About (3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one

(3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one (PubChem CID 139362449) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
PubChem CID139362449
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
SMILESC/C1=C\CC[C@@](C)(O)C[C@H]2OC(=O)C[C@@H]2CC1
InChIInChI=1S/C14H22O3/c1-10-4-3-7-14(2,16)9-12-11(6-5-10)8-13(15)17-12/h4,11-12,16H,3,5-9H2,1-2H3/b10-4+/t11-,12+,14+/m0/s1
InChIKeySKYVNIRRBUYWGM-LKKVEMISSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one (CID 139362449) is (3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one is C/C1=C\CC[C@@](C)(O)C[C@H]2OC(=O)C[C@@H]2CC1.
What is the InChIKey of (3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
The InChIKey is SKYVNIRRBUYWGM-LKKVEMISSA-N. The full InChI is InChI=1S/C14H22O3/c1-10-4-3-7-14(2,16)9-12-11(6-5-10)8-13(15)17-12/h4,11-12,16H,3,5-9H2,1-2H3/b10-4+/t11-,12+,14+/m0/s1.
What are the key properties of (3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one?
(3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,10R,11aR)-10-hydroxy-6,10-dimethyl-3,3a,4,5,8,9,11,11a-octahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 139362449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).