6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

C32H37NO2 — CID 161482589

IUPAC6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCc1cc2c(c(O)c1-c1ccc(-c3cccnc3)cc1)C1C=C(C)CCC1C(C)(C)O2
InChIInChI=1S/C32H37NO2/c1-5-6-7-9-24-19-28-30(26-18-21(2)11-16-27(26)32(3,4)35-28)31(34)29(24)23-14-12-22(13-15-23)25-10-8-17-33-20-25/h8,10,12-15,17-20,26-27,34H,5-7,9,11,16H2,1-4H3
InChIKeyWEOHFESZAXYGRQ-UHFFFAOYSA-N
MW467.65 g/mol
LogP8.46
Rot. Bonds6

About 6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 161482589) has the molecular formula C32H37NO2 and a molecular weight of 467.65 g/mol. Its IUPAC name is 6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID161482589
Molecular FormulaC32H37NO2
Molecular Weight467.65 g/mol
Exact Mass467.28
IUPAC Name6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCc1cc2c(c(O)c1-c1ccc(-c3cccnc3)cc1)C1C=C(C)CCC1C(C)(C)O2
InChIInChI=1S/C32H37NO2/c1-5-6-7-9-24-19-28-30(26-18-21(2)11-16-27(26)32(3,4)35-28)31(34)29(24)23-14-12-22(13-15-23)25-10-8-17-33-20-25/h8,10,12-15,17-20,26-27,34H,5-7,9,11,16H2,1-4H3
InChIKeyWEOHFESZAXYGRQ-UHFFFAOYSA-N
XLogP8.46
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155575209
2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
CID 164848700
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol
CID 155575356
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;(8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one;2,2-dichloropropane
CID 167555924
trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 165154604
(8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3,2]benzodioxasilin-4-one
CID 172549691
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone
CID 159684079
(6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide
CID 149088517
(10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 70642389
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine
CID 46232431

Frequently Asked Questions

What is the IUPAC name of 6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 161482589) is 6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCc1cc2c(c(O)c1-c1ccc(-c3cccnc3)cc1)C1C=C(C)CCC1C(C)(C)O2.
What is the InChIKey of 6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is WEOHFESZAXYGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO2/c1-5-6-7-9-24-19-28-30(26-18-21(2)11-16-27(26)32(3,4)35-28)31(34)29(24)23-14-12-22(13-15-23)25-10-8-17-33-20-25/h8,10,12-15,17-20,26-27,34H,5-7,9,11,16H2,1-4H3.
What are the key properties of 6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 467.65 g/mol, XLogP of 8.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9-trimethyl-3-pentyl-2-(4-pyridin-3-ylphenyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 161482589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).