6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol

C21H30O2 — CID 3034462

IUPAC6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCC1=CC2OC(C)(C)C3C=CC(C)=CC3C2C(O)=C1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,16-17,19-20,22H,5-8H2,1-4H3
InChIKeyHGPAYXHIEJVIDC-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.49
Rot. Bonds4

About 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol

6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 3034462) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol
PubChem CID3034462
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCC1=CC2OC(C)(C)C3C=CC(C)=CC3C2C(O)=C1
InChIInChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,16-17,19-20,22H,5-8H2,1-4H3
InChIKeyHGPAYXHIEJVIDC-UHFFFAOYSA-N
XLogP5.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.49
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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Related Compounds

Methanol, [6,8,9-trimethyl-4-(1-propenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]-
CID 5335376
(6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol
CID 71195802
6,6,9-Trimethyl-1,4,4a,6a,10a,10b-hexahydrobenzo[c]chromen-1-ol
CID 20298283
6,6,9-Trimethyl-3-(3-methyloctan-2-yl)-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol
CID 20381853
(4aS,10bR)-3-(2-methyloctan-2-yl)-2,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromen-1-ol
CID 22807595
2,5,7,8-tetramethyl-2-(4-methylpent-3-enyl)-4,4a-dihydro-3H-chromen-5-ol
CID 23513105
6,6a,10a,10b-tetrahydro-4aH-benzo[c]chromen-1-ol
CID 69332677
4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene-1,9-diol
CID 70539632
6,6,9-Trimethyl-1,2,3,4,4a,6a-hexahydrobenzo[c]chromen-1-ol
CID 70575150
6,6,9-Trimethyl-3-prop-2-enyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol
CID 70623338
3-[(5-hydroxy-4-methoxycyclohexa-2,4-dien-1-yl)methyl]-7-methoxy-3,4,4a,8a-tetrahydro-2H-chromen-4-ol
CID 70999997
(6aR)-6,6,9,10-tetramethyl-3-pentyl-4a,6a,7,8,9,10,10a,10b-octahydrobenzo[c]chromen-1-ol
CID 71001982

Frequently Asked Questions

What is the IUPAC name of 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol (CID 3034462) is 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol is CCCCCC1=CC2OC(C)(C)C3C=CC(C)=CC3C2C(O)=C1.
What is the InChIKey of 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is HGPAYXHIEJVIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,16-17,19-20,22H,5-8H2,1-4H3.
What are the key properties of 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol?
6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 314.47 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 3034462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).