(3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

C15H22O4 — CID 162946066

IUPAC(3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESCC1=C[C@H]2OC(=O)[C@](C)(O)[C@H]2[C@@H](O)CC(C)=CCC1
InChIInChI=1S/C15H22O4/c1-9-5-4-6-10(2)8-12-13(11(16)7-9)15(3,18)14(17)19-12/h5,8,11-13,16,18H,4,6-7H2,1-3H3/t11-,12+,13-,15+/m0/s1
InChIKeyTZCFSQVFDGXOQE-SFDCQRBFSA-N
MW266.34 g/mol
LogP1.72
Rot. Bonds

About (3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

(3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 162946066) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID162946066
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
SMILESCC1=C[C@H]2OC(=O)[C@](C)(O)[C@H]2[C@@H](O)CC(C)=CCC1
InChIInChI=1S/C15H22O4/c1-9-5-4-6-10(2)8-12-13(11(16)7-9)15(3,18)14(17)19-12/h5,8,11-13,16,18H,4,6-7H2,1-3H3/t11-,12+,13-,15+/m0/s1
InChIKeyTZCFSQVFDGXOQE-SFDCQRBFSA-N
XLogP1.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one (CID 162946066) is (3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is CC1=C[C@H]2OC(=O)[C@](C)(O)[C@H]2[C@@H](O)CC(C)=CCC1.
What is the InChIKey of (3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is TZCFSQVFDGXOQE-SFDCQRBFSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-5-4-6-10(2)8-12-13(11(16)7-9)15(3,18)14(17)19-12/h5,8,11-13,16,18H,4,6-7H2,1-3H3/t11-,12+,13-,15+/m0/s1.
What are the key properties of (3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one?
(3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,11aR)-3,4-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 162946066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).