[(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate

C17H26O3 — CID 16742635

IUPAC[(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate
SMILESCC(=O)O[C@H]1/C(C)=C\[C@@]2(C)C(=CCC[C@@H]2C)CC[C@@H]1O
InChIInChI=1S/C17H26O3/c1-11-10-17(4)12(2)6-5-7-14(17)8-9-15(19)16(11)20-13(3)18/h7,10,12,15-16,19H,5-6,8-9H2,1-4H3/b11-10-/t12-,15-,16-,17+/m0/s1
InChIKeyUPMMTQHHDKQSNI-JCORWKKKSA-N
MW278.39 g/mol
LogP3.38
Rot. Bonds1

About [(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate

[(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate (PubChem CID 16742635) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate.

Molecular Properties

Compound Name[(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate
PubChem CID16742635
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate
SMILESCC(=O)O[C@H]1/C(C)=C\[C@@]2(C)C(=CCC[C@@H]2C)CC[C@@H]1O
InChIInChI=1S/C17H26O3/c1-11-10-17(4)12(2)6-5-7-14(17)8-9-15(19)16(11)20-13(3)18/h7,10,12,15-16,19H,5-6,8-9H2,1-4H3/b11-10-/t12-,15-,16-,17+/m0/s1
InChIKeyUPMMTQHHDKQSNI-JCORWKKKSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate?
The IUPAC name of [(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate (CID 16742635) is [(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate.
What is the SMILES notation for [(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate?
The canonical SMILES for [(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate is CC(=O)O[C@H]1/C(C)=C\[C@@]2(C)C(=CCC[C@@H]2C)CC[C@@H]1O.
What is the InChIKey of [(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate?
The InChIKey is UPMMTQHHDKQSNI-JCORWKKKSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-10-17(4)12(2)6-5-7-14(17)8-9-15(19)16(11)20-13(3)18/h7,10,12,15-16,19H,5-6,8-9H2,1-4H3/b11-10-/t12-,15-,16-,17+/m0/s1.
What are the key properties of [(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate?
[(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,5Z,7S,8S)-8-hydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl] acetate is sourced from PubChem (CID 16742635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).