(1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one

C30H42O5 — CID 10345180

IUPAC(1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one
SMILESCOC1=CC(=O)[C@@H]2C[C@@](C)(CC(=O)C/C(C)=C/Cc3cc(OC)cc(C)c3OC)[C@](C)(C1)C2(C)C
InChIInChI=1S/C30H42O5/c1-19(10-11-21-14-23(33-7)13-20(2)27(21)35-9)12-22(31)16-29(5)18-25-26(32)15-24(34-8)17-30(29,6)28(25,3)4/h10,13-15,25H,11-12,16-18H2,1-9H3/b19-10+/t25-,29+,30+/m0/s1
InChIKeyZSMAFRGUFTWCRD-VJPRSDKWSA-N
MW482.66 g/mol
LogP6.41
Rot. Bonds9

About (1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one

(1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one (PubChem CID 10345180) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is (1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one.

Molecular Properties

Compound Name(1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one
PubChem CID10345180
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name(1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one
SMILESCOC1=CC(=O)[C@@H]2C[C@@](C)(CC(=O)C/C(C)=C/Cc3cc(OC)cc(C)c3OC)[C@](C)(C1)C2(C)C
InChIInChI=1S/C30H42O5/c1-19(10-11-21-14-23(33-7)13-20(2)27(21)35-9)12-22(31)16-29(5)18-25-26(32)15-24(34-8)17-30(29,6)28(25,3)4/h10,13-15,25H,11-12,16-18H2,1-9H3/b19-10+/t25-,29+,30+/m0/s1
InChIKeyZSMAFRGUFTWCRD-VJPRSDKWSA-N
XLogP6.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one?
The IUPAC name of (1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one (CID 10345180) is (1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one.
What is the SMILES notation for (1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one?
The canonical SMILES for (1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one is COC1=CC(=O)[C@@H]2C[C@@](C)(CC(=O)C/C(C)=C/Cc3cc(OC)cc(C)c3OC)[C@](C)(C1)C2(C)C.
What is the InChIKey of (1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one?
The InChIKey is ZSMAFRGUFTWCRD-VJPRSDKWSA-N. The full InChI is InChI=1S/C30H42O5/c1-19(10-11-21-14-23(33-7)13-20(2)27(21)35-9)12-22(31)16-29(5)18-25-26(32)15-24(34-8)17-30(29,6)28(25,3)4/h10,13-15,25H,11-12,16-18H2,1-9H3/b19-10+/t25-,29+,30+/m0/s1.
What are the key properties of (1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one?
(1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one has a molecular weight of 482.66 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-7-[(E)-6-(2,5-dimethoxy-3-methylphenyl)-4-methyl-2-oxohex-4-enyl]-4-methoxy-6,7,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one is sourced from PubChem (CID 10345180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).