3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

C23H34O2 — CID 78411013

IUPAC3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
InChIInChI=1S/C23H34O2/c1-5-6-7-8-9-10-17-14-20(24)22-18-13-16(2)11-12-19(18)23(3,4)25-21(22)15-17/h13-15,18-19,24H,5-12H2,1-4H3
InChIKeyOJTMRZHYTZMJKX-UHFFFAOYSA-N
MW342.52 g/mol
LogP6.52
Rot. Bonds6

About 3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 78411013) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID78411013
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
InChIInChI=1S/C23H34O2/c1-5-6-7-8-9-10-17-14-20(24)22-18-13-16(2)11-12-19(18)23(3,4)25-21(22)15-17/h13-15,18-19,24H,5-12H2,1-4H3
InChIKeyOJTMRZHYTZMJKX-UHFFFAOYSA-N
XLogP6.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
(6aR,10aR)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
(6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 90382188
2-methyl-3-methylidenehex-1-ene;6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143815465
(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
6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,6-diol
CID 169258963
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;tritiomethane
CID 158664241
(6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370897
(6aS,10aR)-3-ethyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 163806393
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine
CID 46232431
(10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 70642389

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 78411013) is 3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21.
What is the InChIKey of 3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is OJTMRZHYTZMJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-5-6-7-8-9-10-17-14-20(24)22-18-13-16(2)11-12-19(18)23(3,4)25-21(22)15-17/h13-15,18-19,24H,5-12H2,1-4H3.
What are the key properties of 3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 342.52 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 78411013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).