(2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one

C39H64O8 — CID 18605462

IUPAC(2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one
SMILESCCCC[C@H]1CC[C@H]([C@@H](C=C[C@H]2[C@H](OC3CCCCO3)CC(=O)[C@@H]2CC(=O)CCCCCOC2CCCCO2)OC2CCCCO2)C1
InChIInChI=1S/C39H64O8/c1-2-3-13-29-18-19-30(26-29)35(46-38-16-7-11-24-44-38)21-20-32-33(34(41)28-36(32)47-39-17-8-12-25-45-39)27-31(40)14-5-4-9-22-42-37-15-6-10-23-43-37/h20-21,29-30,32-33,35-39H,2-19,22-28H2,1H3/t29-,30-,32+,33+,35+,36+,37?,38?,39?/m0/s1
InChIKeyGUSBRQIXUIZKHH-GNXBTGLSSA-N
MW660.93 g/mol
LogP8.24
Rot. Bonds19

About (2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one

(2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one (PubChem CID 18605462) has the molecular formula C39H64O8 and a molecular weight of 660.93 g/mol. Its IUPAC name is (2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one
PubChem CID18605462
Molecular FormulaC39H64O8
Molecular Weight660.93 g/mol
Exact Mass660.46
IUPAC Name(2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one
SMILESCCCC[C@H]1CC[C@H]([C@@H](C=C[C@H]2[C@H](OC3CCCCO3)CC(=O)[C@@H]2CC(=O)CCCCCOC2CCCCO2)OC2CCCCO2)C1
InChIInChI=1S/C39H64O8/c1-2-3-13-29-18-19-30(26-29)35(46-38-16-7-11-24-44-38)21-20-32-33(34(41)28-36(32)47-39-17-8-12-25-45-39)27-31(40)14-5-4-9-22-42-37-15-6-10-23-43-37/h20-21,29-30,32-33,35-39H,2-19,22-28H2,1H3/t29-,30-,32+,33+,35+,36+,37?,38?,39?/m0/s1
InChIKeyGUSBRQIXUIZKHH-GNXBTGLSSA-N
XLogP8.24
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one (CID 18605462) is (2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one is CCCC[C@H]1CC[C@H]([C@@H](C=C[C@H]2[C@H](OC3CCCCO3)CC(=O)[C@@H]2CC(=O)CCCCCOC2CCCCO2)OC2CCCCO2)C1.
What is the InChIKey of (2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one?
The InChIKey is GUSBRQIXUIZKHH-GNXBTGLSSA-N. The full InChI is InChI=1S/C39H64O8/c1-2-3-13-29-18-19-30(26-29)35(46-38-16-7-11-24-44-38)21-20-32-33(34(41)28-36(32)47-39-17-8-12-25-45-39)27-31(40)14-5-4-9-22-42-37-15-6-10-23-43-37/h20-21,29-30,32-33,35-39H,2-19,22-28H2,1H3/t29-,30-,32+,33+,35+,36+,37?,38?,39?/m0/s1.
What are the key properties of (2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one?
(2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one has a molecular weight of 660.93 g/mol, XLogP of 8.24, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-[(3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)-2-oxoheptyl]cyclopentan-1-one is sourced from PubChem (CID 18605462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).