(4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one

C30H44O3 — CID 122660151

IUPAC(4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one
SMILESCC/C=C\C[C@H](C)CC(C)C1C(=O)C=C[C@@H]1C/C=C\CCCCOCc1ccc(OC)cc1
InChIInChI=1S/C30H44O3/c1-5-6-10-13-24(2)22-25(3)30-27(17-20-29(30)31)14-11-8-7-9-12-21-33-23-26-15-18-28(32-4)19-16-26/h6,8,10-11,15-20,24-25,27,30H,5,7,9,12-14,21-23H2,1-4H3/b10-6-,11-8-/t24-,25?,27-,30?/m0/s1
InChIKeyUSAPJZBVERRQMZ-GMEACDLXSA-N
MW452.68 g/mol
LogP7.72
Rot. Bonds16

About (4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one

(4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one (PubChem CID 122660151) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one
PubChem CID122660151
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one
SMILESCC/C=C\C[C@H](C)CC(C)C1C(=O)C=C[C@@H]1C/C=C\CCCCOCc1ccc(OC)cc1
InChIInChI=1S/C30H44O3/c1-5-6-10-13-24(2)22-25(3)30-27(17-20-29(30)31)14-11-8-7-9-12-21-33-23-26-15-18-28(32-4)19-16-26/h6,8,10-11,15-20,24-25,27,30H,5,7,9,12-14,21-23H2,1-4H3/b10-6-,11-8-/t24-,25?,27-,30?/m0/s1
InChIKeyUSAPJZBVERRQMZ-GMEACDLXSA-N
XLogP7.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one?
The IUPAC name of (4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one (CID 122660151) is (4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one is CC/C=C\C[C@H](C)CC(C)C1C(=O)C=C[C@@H]1C/C=C\CCCCOCc1ccc(OC)cc1.
What is the InChIKey of (4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one?
The InChIKey is USAPJZBVERRQMZ-GMEACDLXSA-N. The full InChI is InChI=1S/C30H44O3/c1-5-6-10-13-24(2)22-25(3)30-27(17-20-29(30)31)14-11-8-7-9-12-21-33-23-26-15-18-28(32-4)19-16-26/h6,8,10-11,15-20,24-25,27,30H,5,7,9,12-14,21-23H2,1-4H3/b10-6-,11-8-/t24-,25?,27-,30?/m0/s1.
What are the key properties of (4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one?
(4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one has a molecular weight of 452.68 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]-5-[(Z,4S)-4-methylnon-6-en-2-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 122660151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).