(6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol

C22H36O2 — CID 71001982

IUPAC(6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol
SMILESCCCCCC1=CC2OC(C)(C)[C@@H]3CCC(C)C(C)C3C2C(O)=C1
InChIInChI=1S/C22H36O2/c1-6-7-8-9-16-12-18(23)21-19(13-16)24-22(4,5)17-11-10-14(2)15(3)20(17)21/h12-15,17,19-21,23H,6-11H2,1-5H3/t14?,15?,17-,19?,20?,21?/m1/s1
InChIKeyIHHQVEATXAMATE-VJYQEADYSA-N
MW332.53 g/mol
LogP6.04
Rot. Bonds4

About (6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol

(6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol (PubChem CID 71001982) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol
PubChem CID71001982
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol
SMILESCCCCCC1=CC2OC(C)(C)[C@@H]3CCC(C)C(C)C3C2C(O)=C1
InChIInChI=1S/C22H36O2/c1-6-7-8-9-16-12-18(23)21-19(13-16)24-22(4,5)17-11-10-14(2)15(3)20(17)21/h12-15,17,19-21,23H,6-11H2,1-5H3/t14?,15?,17-,19?,20?,21?/m1/s1
InChIKeyIHHQVEATXAMATE-VJYQEADYSA-N
XLogP6.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol (CID 71001982) is (6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol is CCCCCC1=CC2OC(C)(C)[C@@H]3CCC(C)C(C)C3C2C(O)=C1.
What is the InChIKey of (6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol?
The InChIKey is IHHQVEATXAMATE-VJYQEADYSA-N. The full InChI is InChI=1S/C22H36O2/c1-6-7-8-9-16-12-18(23)21-19(13-16)24-22(4,5)17-11-10-14(2)15(3)20(17)21/h12-15,17,19-21,23H,6-11H2,1-5H3/t14?,15?,17-,19?,20?,21?/m1/s1.
What are the key properties of (6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol?
(6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol has a molecular weight of 332.53 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 71001982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).