1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one

C35H58O8 — CID 22827804

About 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one

1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one (PubChem CID 22827804) has the molecular formula C35H58O8 and a molecular weight of 606.84 g/mol. Its IUPAC name is 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one.

Molecular Properties

• Compound Name: 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one
• PubChem CID: 22827804
• Molecular Formula: C35H58O8
• Molecular Weight: 606.84 g/mol
• Exact Mass: 606.41
• IUPAC Name: 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one
• SMILES: O=C(CCCCCOC1CCCCO1)C[C@@H]1[C@@H](C=C[C@@H](OC2CCCCO2)C2CCCC2)[C@H](OC2CCCCO2)C[C@@H]1O
• InChI: InChI=1S/C35H58O8/c36-27(14-2-1-8-20-38-33-15-5-9-21-39-33)24-29-28(32(25-30(29)37)43-35-17-7-11-23-41-35)18-19-31(26-12-3-4-13-26)42-34-16-6-10-22-40-34/h18-19,26,28-35,37H,1-17,20-25H2/t28-,29-,30+,31-,32-,33?,34?,35?/m1/s1
• InChIKey: QNEGDGLBNWTQPP-ASBLSXQKSA-N
• XLogP: 6.62
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.84
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one?

The IUPAC name of 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one (CID 22827804) is 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one.

What is the SMILES notation for 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one?

The canonical SMILES for 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one is O=C(CCCCCOC1CCCCO1)C[C@@H]1[C@@H](C=C[C@@H](OC2CCCCO2)C2CCCC2)[C@H](OC2CCCCO2)C[C@@H]1O.

What is the InChIKey of 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one?

The InChIKey is QNEGDGLBNWTQPP-ASBLSXQKSA-N. The full InChI is InChI=1S/C35H58O8/c36-27(14-2-1-8-20-38-33-15-5-9-21-39-33)24-29-28(32(25-30(29)37)43-35-17-7-11-23-41-35)18-19-31(26-12-3-4-13-26)42-34-16-6-10-22-40-34/h18-19,26,28-35,37H,1-17,20-25H2/t28-,29-,30+,31-,32-,33?,34?,35?/m1/s1.

What are the key properties of 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one?

1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one has a molecular weight of 606.84 g/mol, XLogP of 6.62, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one is sourced from PubChem (CID 22827804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).