(4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one

C29H42O4 — CID 122660147

IUPAC(4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one
SMILESCC/C=C\C[C@H](C)CC(O)C1C(=O)C=C[C@@H]1C/C=C\CCCCOCc1ccc(OC)cc1
InChIInChI=1S/C29H42O4/c1-4-5-9-12-23(2)21-28(31)29-25(16-19-27(29)30)13-10-7-6-8-11-20-33-22-24-14-17-26(32-3)18-15-24/h5,7,9-10,14-19,23,25,28-29,31H,4,6,8,11-13,20-22H2,1-3H3/b9-5-,10-7-/t23-,25-,28?,29?/m0/s1
InChIKeyBTAQGGICSFVBIV-DOMURAHASA-N
MW454.65 g/mol
LogP6.44
Rot. Bonds16

About (4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one

(4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one (PubChem CID 122660147) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one
PubChem CID122660147
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name(4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one
SMILESCC/C=C\C[C@H](C)CC(O)C1C(=O)C=C[C@@H]1C/C=C\CCCCOCc1ccc(OC)cc1
InChIInChI=1S/C29H42O4/c1-4-5-9-12-23(2)21-28(31)29-25(16-19-27(29)30)13-10-7-6-8-11-20-33-22-24-14-17-26(32-3)18-15-24/h5,7,9-10,14-19,23,25,28-29,31H,4,6,8,11-13,20-22H2,1-3H3/b9-5-,10-7-/t23-,25-,28?,29?/m0/s1
InChIKeyBTAQGGICSFVBIV-DOMURAHASA-N
XLogP6.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(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
(4S,5S)-5-[hydroxy-[(2S,3S)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]methyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 101372822
14-[(4-methoxyphenyl)methoxy]tetradecanal
CID 25186279
ethyl (2E,4E)-9-[(4-methoxyphenyl)methoxy]nona-2,4-dienoate
CID 72700869
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-methoxy-4-[[(E)-6-(methoxymethoxy)hex-4-enoxy]methyl]benzene
CID 11265980
1-[[(E,6R)-8-bromo-6-methylnon-7-enoxy]methyl]-4-methoxybenzene
CID 11279700
(6R)-2-hydroxy-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2H-pyran-5-one
CID 71524434
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
(3R)-6-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 24864257
(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal
CID 123472204
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one?
The IUPAC name of (4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one (CID 122660147) is (4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one is CC/C=C\C[C@H](C)CC(O)C1C(=O)C=C[C@@H]1C/C=C\CCCCOCc1ccc(OC)cc1.
What is the InChIKey of (4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one?
The InChIKey is BTAQGGICSFVBIV-DOMURAHASA-N. The full InChI is InChI=1S/C29H42O4/c1-4-5-9-12-23(2)21-28(31)29-25(16-19-27(29)30)13-10-7-6-8-11-20-33-22-24-14-17-26(32-3)18-15-24/h5,7,9-10,14-19,23,25,28-29,31H,4,6,8,11-13,20-22H2,1-3H3/b9-5-,10-7-/t23-,25-,28?,29?/m0/s1.
What are the key properties of (4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one?
(4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one has a molecular weight of 454.65 g/mol, XLogP of 6.44, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(Z,3S)-1-hydroxy-3-methyloct-5-enyl]-4-[(Z)-7-[(4-methoxyphenyl)methoxy]hept-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 122660147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).