8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate

C38H64O8 — CID 57081316

IUPAC8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate
SMILESCCCCC[C@@H](C=C[C@@H]1[C@@H](CC=CCCCC(C)OC(C)=O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C38H64O8/c1-4-5-8-18-31(44-36-20-11-14-25-40-36)23-24-33-32(19-10-7-6-9-17-29(2)43-30(3)39)34(45-37-21-12-15-26-41-37)28-35(33)46-38-22-13-16-27-42-38/h7,10,23-24,29,31-38H,4-6,8-9,11-22,25-28H2,1-3H3/t29?,31-,32+,33+,34-,35+,36?,37?,38?/m0/s1
InChIKeyZYQDISSZCVCZRE-UEPZUXRQSA-N
MW648.92 g/mol
LogP8.56
Rot. Bonds19

About 8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate

8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate (PubChem CID 57081316) has the molecular formula C38H64O8 and a molecular weight of 648.92 g/mol. Its IUPAC name is 8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate.

Molecular Properties

Compound Name8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate
PubChem CID57081316
Molecular FormulaC38H64O8
Molecular Weight648.92 g/mol
Exact Mass648.46
IUPAC Name8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate
SMILESCCCCC[C@@H](C=C[C@@H]1[C@@H](CC=CCCCC(C)OC(C)=O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C38H64O8/c1-4-5-8-18-31(44-36-20-11-14-25-40-36)23-24-33-32(19-10-7-6-9-17-29(2)43-30(3)39)34(45-37-21-12-15-26-41-37)28-35(33)46-38-22-13-16-27-42-38/h7,10,23-24,29,31-38H,4-6,8-9,11-22,25-28H2,1-3H3/t29?,31-,32+,33+,34-,35+,36?,37?,38?/m0/s1
InChIKeyZYQDISSZCVCZRE-UEPZUXRQSA-N
XLogP8.56
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.92
LogP ≤ 58.56
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 8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate with MolForge

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Related Compounds

[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate
CID 70570234
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-en-1-ol
CID 15518075
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-en-1-ol
CID 57099136
[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]-2-oxohept-5-enyl] acetate
CID 15518070
(Z)-6-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hex-4-enal
CID 15518062
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylcarbamate
CID 57146715
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
CID 57266860
7-[(1R,2R,3R,5S)-2-[(3S)-7-methyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol
CID 57065071
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 88768472
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 91115929
methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623069

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate?
The IUPAC name of 8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate (CID 57081316) is 8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate.
What is the SMILES notation for 8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate?
The canonical SMILES for 8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate is CCCCC[C@@H](C=C[C@@H]1[C@@H](CC=CCCCC(C)OC(C)=O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of 8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate?
The InChIKey is ZYQDISSZCVCZRE-UEPZUXRQSA-N. The full InChI is InChI=1S/C38H64O8/c1-4-5-8-18-31(44-36-20-11-14-25-40-36)23-24-33-32(19-10-7-6-9-17-29(2)43-30(3)39)34(45-37-21-12-15-26-41-37)28-35(33)46-38-22-13-16-27-42-38/h7,10,23-24,29,31-38H,4-6,8-9,11-22,25-28H2,1-3H3/t29?,31-,32+,33+,34-,35+,36?,37?,38?/m0/s1.
What are the key properties of 8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate?
8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate has a molecular weight of 648.92 g/mol, XLogP of 8.56, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]oct-6-en-2-yl acetate is sourced from PubChem (CID 57081316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).