4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

C15H22O3 — CID 71439886

IUPAC4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESCC1=CC2OC(=O)C(C)C2C(O)CC(C)=CCC1
InChIInChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,11-14,16H,4,6-7H2,1-3H3
InChIKeyTXSIFZZILWRCIY-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds

About 4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one

4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 71439886) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID71439886
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
SMILESCC1=CC2OC(=O)C(C)C2C(O)CC(C)=CCC1
InChIInChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,11-14,16H,4,6-7H2,1-3H3
InChIKeyTXSIFZZILWRCIY-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
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 4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of 4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one (CID 71439886) is 4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for 4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for 4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is CC1=CC2OC(=O)C(C)C2C(O)CC(C)=CCC1.
What is the InChIKey of 4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is TXSIFZZILWRCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,11-14,16H,4,6-7H2,1-3H3.
What are the key properties of 4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one?
4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 71439886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).