(7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol

C15H26O2 — CID 23727611

IUPAC(7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
SMILESCC1(C)CCC[C@@]2(C)CC[C@@](O)(CO)CC=C12
InChIInChI=1S/C15H26O2/c1-13(2)6-4-7-14(3)9-10-15(17,11-16)8-5-12(13)14/h5,16-17H,4,6-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyLQBGAADVDFAMPH-LSDHHAIUSA-N
MW238.37 g/mol
LogP3.04
Rot. Bonds1

About (7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol

(7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol (PubChem CID 23727611) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol.

Molecular Properties

Compound Name(7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
PubChem CID23727611
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
SMILESCC1(C)CCC[C@@]2(C)CC[C@@](O)(CO)CC=C12
InChIInChI=1S/C15H26O2/c1-13(2)6-4-7-14(3)9-10-15(17,11-16)8-5-12(13)14/h5,16-17H,4,6-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyLQBGAADVDFAMPH-LSDHHAIUSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol?
The IUPAC name of (7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol (CID 23727611) is (7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol.
What is the SMILES notation for (7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol?
The canonical SMILES for (7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol is CC1(C)CCC[C@@]2(C)CC[C@@](O)(CO)CC=C12.
What is the InChIKey of (7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol?
The InChIKey is LQBGAADVDFAMPH-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H26O2/c1-13(2)6-4-7-14(3)9-10-15(17,11-16)8-5-12(13)14/h5,16-17H,4,6-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol?
(7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol has a molecular weight of 238.37 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aS)-7-(hydroxymethyl)-4,4,9a-trimethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol is sourced from PubChem (CID 23727611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).