(1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol

C38H56O7 — CID 155161423

IUPAC(1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@H]1C(OCc2ccc(OC)cc2)C[C@H](O)[C@@H]1CCCCC1OCCO1)OCc1ccc(OC)cc1
InChIInChI=1S/C38H56O7/c1-5-6-9-28(2)24-33(44-26-29-12-16-31(40-3)17-13-29)20-21-35-34(10-7-8-11-38-42-22-23-43-38)36(39)25-37(35)45-27-30-14-18-32(41-4)19-15-30/h12-21,28,33-39H,5-11,22-27H2,1-4H3/b21-20+/t28-,33+,34+,35+,36-,37?/m0/s1
InChIKeyBAMQPHBGSRMIDX-DCRZYWKUSA-N
MW624.86 g/mol
LogP7.88
Rot. Bonds20

About (1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol

(1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol (PubChem CID 155161423) has the molecular formula C38H56O7 and a molecular weight of 624.86 g/mol. Its IUPAC name is (1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol
PubChem CID155161423
Molecular FormulaC38H56O7
Molecular Weight624.86 g/mol
Exact Mass624.40
IUPAC Name(1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@H]1C(OCc2ccc(OC)cc2)C[C@H](O)[C@@H]1CCCCC1OCCO1)OCc1ccc(OC)cc1
InChIInChI=1S/C38H56O7/c1-5-6-9-28(2)24-33(44-26-29-12-16-31(40-3)17-13-29)20-21-35-34(10-7-8-11-38-42-22-23-43-38)36(39)25-37(35)45-27-30-14-18-32(41-4)19-15-30/h12-21,28,33-39H,5-11,22-27H2,1-4H3/b21-20+/t28-,33+,34+,35+,36-,37?/m0/s1
InChIKeyBAMQPHBGSRMIDX-DCRZYWKUSA-N
XLogP7.88
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol?
The IUPAC name of (1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol (CID 155161423) is (1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol?
The canonical SMILES for (1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol is CCCC[C@H](C)C[C@@H](/C=C/[C@H]1C(OCc2ccc(OC)cc2)C[C@H](O)[C@@H]1CCCCC1OCCO1)OCc1ccc(OC)cc1.
What is the InChIKey of (1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol?
The InChIKey is BAMQPHBGSRMIDX-DCRZYWKUSA-N. The full InChI is InChI=1S/C38H56O7/c1-5-6-9-28(2)24-33(44-26-29-12-16-31(40-3)17-13-29)20-21-35-34(10-7-8-11-38-42-22-23-43-38)36(39)25-37(35)45-27-30-14-18-32(41-4)19-15-30/h12-21,28,33-39H,5-11,22-27H2,1-4H3/b21-20+/t28-,33+,34+,35+,36-,37?/m0/s1.
What are the key properties of (1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol?
(1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol has a molecular weight of 624.86 g/mol, XLogP of 7.88, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-[4-(1,3-dioxolan-2-yl)butyl]-4-[(4-methoxyphenyl)methoxy]-3-[(E,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-methylnon-1-enyl]cyclopentan-1-ol is sourced from PubChem (CID 155161423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).