(2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

C27H32O3 — CID 175847800

IUPAC(2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C27H32O3/c1-19(2)10-8-11-20-16-17-22(23(18-20)21-12-6-5-7-13-21)27(28)26-24(29-3)14-9-15-25(26)30-4/h5-7,9-10,12-16,22-23H,8,11,17-18H2,1-4H3/t22-,23+/m1/s1
InChIKeyDDWHBOWGKNOXIQ-PKTZIBPZSA-N
MW404.55 g/mol
LogP6.75
Rot. Bonds8

About (2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

(2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone (PubChem CID 175847800) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
PubChem CID175847800
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name(2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C27H32O3/c1-19(2)10-8-11-20-16-17-22(23(18-20)21-12-6-5-7-13-21)27(28)26-24(29-3)14-9-15-25(26)30-4/h5-7,9-10,12-16,22-23H,8,11,17-18H2,1-4H3/t22-,23+/m1/s1
InChIKeyDDWHBOWGKNOXIQ-PKTZIBPZSA-N
XLogP6.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.75
H-Bond Donors ≤ 50
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 (2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone (CID 175847800) is (2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone is COc1cccc(OC)c1C(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
The InChIKey is DDWHBOWGKNOXIQ-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H32O3/c1-19(2)10-8-11-20-16-17-22(23(18-20)21-12-6-5-7-13-21)27(28)26-24(29-3)14-9-15-25(26)30-4/h5-7,9-10,12-16,22-23H,8,11,17-18H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of (2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
(2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone has a molecular weight of 404.55 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 175847800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).