6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one

C21H30O2 — CID 54402892

IUPAC6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one
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/h9-11,13,16-17,19-20H,5-8,12H2,1-4H3
InChIKeyVORMPDWZYMFYEU-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.01
Rot. Bonds4

About 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one

6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one (PubChem CID 54402892) 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-tetrahydro-2H-benzo[c]chromen-1-one.

Molecular Properties

Compound Name6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one
PubChem CID54402892
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one
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/h9-11,13,16-17,19-20H,5-8,12H2,1-4H3
InChIKeyVORMPDWZYMFYEU-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one with MolForge

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Related Compounds

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CID 181230
Isoversiol B
CID 139589746
Zosteropenilline D
CID 139590440
Peniciversiol B
CID 146683117
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CID 89708535
2,3,4a,8,9,10,10abeta,10b-Octahydro-10alpha-hydroxy-4abeta,8beta,10bbeta-trimethyl-1H-naphtho[2,1-b]pyran-1-one
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Octahydronaphthopyranone
CID 129668862
(2R,6S)-2,6-dimethyl-15-oxatetracyclo[7.4.1.110,13.02,7]pentadeca-7,11-dien-14-one
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Frequently Asked Questions

What is the IUPAC name of 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one?
The IUPAC name of 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one (CID 54402892) is 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one.
What is the SMILES notation for 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one?
The canonical SMILES for 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one 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-tetrahydro-2H-benzo[c]chromen-1-one?
The InChIKey is VORMPDWZYMFYEU-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/h9-11,13,16-17,19-20H,5-8,12H2,1-4H3.
What are the key properties of 6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one?
6,6,9-trimethyl-3-pentyl-4a,6a,10a,10b-tetrahydro-2H-benzo[c]chromen-1-one has a molecular weight of 314.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 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-tetrahydro-2H-benzo[c]chromen-1-one is sourced from PubChem (CID 54402892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).