(3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol

C15H24O2 — CID 11736505

IUPAC(3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol
SMILESC=C1C[C@@H](O)C=C(C)C2C1CC[C@@H](O)C2(C)C
InChIInChI=1S/C15H24O2/c1-9-7-11(16)8-10(2)14-12(9)5-6-13(17)15(14,3)4/h8,11-14,16-17H,1,5-7H2,2-4H3/t11-,12?,13-,14?/m1/s1
InChIKeyBQBQOPFBRCPZOA-NELGMTEASA-N
MW236.35 g/mol
LogP2.67
Rot. Bonds

About (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol

(3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol (PubChem CID 11736505) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol.

Molecular Properties

Compound Name(3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol
PubChem CID11736505
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol
SMILESC=C1C[C@@H](O)C=C(C)C2C1CC[C@@H](O)C2(C)C
InChIInChI=1S/C15H24O2/c1-9-7-11(16)8-10(2)14-12(9)5-6-13(17)15(14,3)4/h8,11-14,16-17H,1,5-7H2,2-4H3/t11-,12?,13-,14?/m1/s1
InChIKeyBQBQOPFBRCPZOA-NELGMTEASA-N
XLogP2.67
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 ≤ 52.67
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 (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol?
The IUPAC name of (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol (CID 11736505) is (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol.
What is the SMILES notation for (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol?
The canonical SMILES for (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol is C=C1C[C@@H](O)C=C(C)C2C1CC[C@@H](O)C2(C)C.
What is the InChIKey of (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol?
The InChIKey is BQBQOPFBRCPZOA-NELGMTEASA-N. The full InChI is InChI=1S/C15H24O2/c1-9-7-11(16)8-10(2)14-12(9)5-6-13(17)15(14,3)4/h8,11-14,16-17H,1,5-7H2,2-4H3/t11-,12?,13-,14?/m1/s1.
What are the key properties of (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol?
(3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol has a molecular weight of 236.35 g/mol, XLogP of 2.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol is sourced from PubChem (CID 11736505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).