(4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol

C15H24O2 — CID 155559985

IUPAC(4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol
SMILESC/C1=C/[C@@]2(C)C(=CCC[C@@H]2C)CC[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O2/c1-10-9-15(3)11(2)5-4-6-12(15)7-8-13(16)14(10)17/h6,9,11,13-14,16-17H,4-5,7-8H2,1-3H3/b10-9-/t11-,13-,14-,15+/m0/s1
InChIKeyCSNFIYPQPZDSOX-XEFQAAGKSA-N
MW236.35 g/mol
LogP2.81
Rot. Bonds

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

(4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol (PubChem CID 155559985) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol.

Molecular Properties

Compound Name(4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol
PubChem CID155559985
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol
SMILESC/C1=C/[C@@]2(C)C(=CCC[C@@H]2C)CC[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O2/c1-10-9-15(3)11(2)5-4-6-12(15)7-8-13(16)14(10)17/h6,9,11,13-14,16-17H,4-5,7-8H2,1-3H3/b10-9-/t11-,13-,14-,15+/m0/s1
InChIKeyCSNFIYPQPZDSOX-XEFQAAGKSA-N
XLogP2.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol?
The IUPAC name of (4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol (CID 155559985) is (4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol.
What is the SMILES notation for (4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol?
The canonical SMILES for (4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol is C/C1=C/[C@@]2(C)C(=CCC[C@@H]2C)CC[C@H](O)[C@H]1O.
What is the InChIKey of (4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol?
The InChIKey is CSNFIYPQPZDSOX-XEFQAAGKSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-9-15(3)11(2)5-4-6-12(15)7-8-13(16)14(10)17/h6,9,11,13-14,16-17H,4-5,7-8H2,1-3H3/b10-9-/t11-,13-,14-,15+/m0/s1.
What are the key properties of (4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol?
(4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol has a molecular weight of 236.35 g/mol, XLogP of 2.81, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5Z,7S,8S)-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulene-7,8-diol is sourced from PubChem (CID 155559985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).