3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C22H30O2 — CID 10042068

IUPAC3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCC/C=C\c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIInChI=1S/C22H30O2/c1-5-6-7-8-9-16-13-19(23)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h8-10,13-14,17-18,23H,5-7,11-12H2,1-4H3/b9-8-
InChIKeyPCJVPMCGPBQCJN-HJWRWDBZSA-N
MW326.48 g/mol
LogP6.21
Rot. Bonds4

About 3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 10042068) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID10042068
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCC/C=C\c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIInChI=1S/C22H30O2/c1-5-6-7-8-9-16-13-19(23)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h8-10,13-14,17-18,23H,5-7,11-12H2,1-4H3/b9-8-
InChIKeyPCJVPMCGPBQCJN-HJWRWDBZSA-N
XLogP6.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 10042068) is 3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CCCC/C=C\c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21.
What is the InChIKey of 3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is PCJVPMCGPBQCJN-HJWRWDBZSA-N. The full InChI is InChI=1S/C22H30O2/c1-5-6-7-8-9-16-13-19(23)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h8-10,13-14,17-18,23H,5-7,11-12H2,1-4H3/b9-8-.
What are the key properties of 3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 326.48 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 10042068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).