2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione

C30H40O3 — CID 163114021

IUPAC2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC(C)=CCCC(C)C1=C(O)C(=O)C2(C)C(CC(C)c3ccc(C)cc3)C=C(C)CC2C1=O
InChIInChI=1S/C30H40O3/c1-18(2)9-8-10-21(5)26-27(31)25-16-20(4)15-24(30(25,7)29(33)28(26)32)17-22(6)23-13-11-19(3)12-14-23/h9,11-15,21-22,24-25,32H,8,10,16-17H2,1-7H3
InChIKeyUMFQCPKCUYYDAR-UHFFFAOYSA-N
MW448.65 g/mol
LogP7.42
Rot. Bonds7

About 2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione

2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 163114021) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is 2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID163114021
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Name2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC(C)=CCCC(C)C1=C(O)C(=O)C2(C)C(CC(C)c3ccc(C)cc3)C=C(C)CC2C1=O
InChIInChI=1S/C30H40O3/c1-18(2)9-8-10-21(5)26-27(31)25-16-20(4)15-24(30(25,7)29(33)28(26)32)17-22(6)23-13-11-19(3)12-14-23/h9,11-15,21-22,24-25,32H,8,10,16-17H2,1-7H3
InChIKeyUMFQCPKCUYYDAR-UHFFFAOYSA-N
XLogP7.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of 2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 163114021) is 2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for 2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for 2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione is CC(C)=CCCC(C)C1=C(O)C(=O)C2(C)C(CC(C)c3ccc(C)cc3)C=C(C)CC2C1=O.
What is the InChIKey of 2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is UMFQCPKCUYYDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O3/c1-18(2)9-8-10-21(5)26-27(31)25-16-20(4)15-24(30(25,7)29(33)28(26)32)17-22(6)23-13-11-19(3)12-14-23/h9,11-15,21-22,24-25,32H,8,10,16-17H2,1-7H3.
What are the key properties of 2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione?
2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 448.65 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6,8a-dimethyl-3-(6-methylhept-5-en-2-yl)-8-[2-(4-methylphenyl)propyl]-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 163114021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).