(4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol

C15H26O2 — CID 162998249

IUPAC(4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol
SMILESCC1=C[C@H]2[C@@H](CC1)[C@@](C)(O)CCC[C@]2(C)CO
InChIInChI=1S/C15H26O2/c1-11-5-6-12-13(9-11)14(2,10-16)7-4-8-15(12,3)17/h9,12-13,16-17H,4-8,10H2,1-3H3/t12-,13+,14-,15+/m1/s1
InChIKeyCONIHLPSZDQHQB-BARDWOONSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds1

About (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol

(4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol (PubChem CID 162998249) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name(4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol
PubChem CID162998249
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol
SMILESCC1=C[C@H]2[C@@H](CC1)[C@@](C)(O)CCC[C@]2(C)CO
InChIInChI=1S/C15H26O2/c1-11-5-6-12-13(9-11)14(2,10-16)7-4-8-15(12,3)17/h9,12-13,16-17H,4-8,10H2,1-3H3/t12-,13+,14-,15+/m1/s1
InChIKeyCONIHLPSZDQHQB-BARDWOONSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol with MolForge

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Related Compounds

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2-Cyclohexene-1-propanol, alpha,2,6,6-tetramethyl-
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toxin FS2
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2,4a-beta,5,6,7,8,9,9a-beta-Octahydro-3,5,5,9-beta-tetramethyl-1H-benzocyclohepten-9-ol
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beta-Himachalol
CID 12310488
(1R,2S,5E,9S,10S)-1,5,8,8-tetramethylbicyclo[8.1.0]undec-5-ene-2,9-diol
CID 10331790
(-)-(2S,3S,6S,7S,9R)-Tremul-1(10)-Ene-11,12,14-Triol
CID 46872469
(-)-(2S,3S,6S,7S,9S)-Tremul-1(10)-Ene-11,12,15-Triol
CID 46872579
Himachalane-2-en-6-ol
CID 10537025
Himachalane-3-en-6-ol
CID 10609099

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol?
The IUPAC name of (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol (CID 162998249) is (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol.
What is the SMILES notation for (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol?
The canonical SMILES for (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol is CC1=C[C@H]2[C@@H](CC1)[C@@](C)(O)CCC[C@]2(C)CO.
What is the InChIKey of (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol?
The InChIKey is CONIHLPSZDQHQB-BARDWOONSA-N. The full InChI is InChI=1S/C15H26O2/c1-11-5-6-12-13(9-11)14(2,10-16)7-4-8-15(12,3)17/h9,12-13,16-17H,4-8,10H2,1-3H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol?
(4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol has a molecular weight of 238.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,9S,9aS)-9-(hydroxymethyl)-2,5,9-trimethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol is sourced from PubChem (CID 162998249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).