1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene

C23H34O — CID 168909021

IUPAC1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCc1cc2c(c(C)c1C)C1CC(C)=CCC1C(C)(C)O2
InChIInChI=1S/C23H34O/c1-7-8-9-10-18-14-21-22(17(4)16(18)3)19-13-15(2)11-12-20(19)23(5,6)24-21/h11,14,19-20H,7-10,12-13H2,1-6H3
InChIKeyRCQBDAKMSLJXBC-UHFFFAOYSA-N
MW326.52 g/mol
LogP6.65
Rot. Bonds4

About 1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene

1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene (PubChem CID 168909021) has the molecular formula C23H34O and a molecular weight of 326.52 g/mol. Its IUPAC name is 1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene.

Molecular Properties

Compound Name1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
PubChem CID168909021
Molecular FormulaC23H34O
Molecular Weight326.52 g/mol
Exact Mass326.26
IUPAC Name1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCc1cc2c(c(C)c1C)C1CC(C)=CCC1C(C)(C)O2
InChIInChI=1S/C23H34O/c1-7-8-9-10-18-14-21-22(17(4)16(18)3)19-13-15(2)11-12-20(19)23(5,6)24-21/h11,14,19-20H,7-10,12-13H2,1-6H3
InChIKeyRCQBDAKMSLJXBC-UHFFFAOYSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 101105251
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 176911731
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-4-carboxylic acid
CID 71358735
4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine
CID 15114758
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 160843139
4-methylbenzenesulfonic acid;6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 24837520
(6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 163908270
3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10042068
6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol
CID 137474886
[(6aR,10aR)-1-(2,2-dimethylpropanoyloxy)-2,6,6,9-tetramethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl] octanoate
CID 175112414
(6aR,10aR)-3-butyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;(6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;3-butyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 159126080
(10aR)-3-tert-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143174069

Frequently Asked Questions

What is the IUPAC name of 1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The IUPAC name of 1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene (CID 168909021) is 1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene.
What is the SMILES notation for 1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The canonical SMILES for 1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene is CCCCCc1cc2c(c(C)c1C)C1CC(C)=CCC1C(C)(C)O2.
What is the InChIKey of 1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The InChIKey is RCQBDAKMSLJXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O/c1-7-8-9-10-18-14-21-22(17(4)16(18)3)19-13-15(2)11-12-20(19)23(5,6)24-21/h11,14,19-20H,7-10,12-13H2,1-6H3.
What are the key properties of 1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene has a molecular weight of 326.52 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene is sourced from PubChem (CID 168909021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).