(Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol

C42H65BrO9S — CID 70158766

IUPAC(Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol
SMILESOC(CCC/C=C\C[C@@H]1[C@@H](/C=C/C(CCc2ccc(Br)s2)O[C@@H]2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1)COC1CCCCO1
InChIInChI=1S/C42H65BrO9S/c43-38-24-22-33(53-38)21-19-32(50-40-16-6-10-26-46-40)20-23-35-34(14-4-2-1-3-13-31(44)30-49-39-15-5-9-25-45-39)36(51-41-17-7-11-27-47-41)29-37(35)52-42-18-8-12-28-48-42/h2,4,20,22-24,31-32,34-37,39-42,44H,1,3,5-19,21,25-30H2/b4-2-,23-20+/t31?,32?,34-,35-,36+,37-,39?,40-,41?,42?/m1/s1
InChIKeyQNTAESAPCSULGL-OLANRRKESA-N
MW825.94 g/mol
LogP9.39
Rot. Bonds20

About (Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol

(Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol (PubChem CID 70158766) has the molecular formula C42H65BrO9S and a molecular weight of 825.94 g/mol. Its IUPAC name is (Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol.

Molecular Properties

Compound Name(Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol
PubChem CID70158766
Molecular FormulaC42H65BrO9S
Molecular Weight825.94 g/mol
Exact Mass824.35
IUPAC Name(Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol
SMILESOC(CCC/C=C\C[C@@H]1[C@@H](/C=C/C(CCc2ccc(Br)s2)O[C@@H]2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1)COC1CCCCO1
InChIInChI=1S/C42H65BrO9S/c43-38-24-22-33(53-38)21-19-32(50-40-16-6-10-26-46-40)20-23-35-34(14-4-2-1-3-13-31(44)30-49-39-15-5-9-25-45-39)36(51-41-17-7-11-27-47-41)29-37(35)52-42-18-8-12-28-48-42/h2,4,20,22-24,31-32,34-37,39-42,44H,1,3,5-19,21,25-30H2/b4-2-,23-20+/t31?,32?,34-,35-,36+,37-,39?,40-,41?,42?/m1/s1
InChIKeyQNTAESAPCSULGL-OLANRRKESA-N
XLogP9.39
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.94
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol with MolForge

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Related Compounds

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
(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)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 91115929
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,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70960097
(1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 59959343
(1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 91129164
(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
(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 10147316
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
[(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
3-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]propane-1,2-diol;2-[(E,3S)-1-[(1R,2R,3S,5R)-3,5-bis(oxan-2-yloxy)-2-prop-2-enylcyclopentyl]-5-phenylpent-1-en-3-yl]oxyoxane;methane
CID 159835801

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol?
The IUPAC name of (Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol (CID 70158766) is (Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol.
What is the SMILES notation for (Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol?
The canonical SMILES for (Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol is OC(CCC/C=C\C[C@@H]1[C@@H](/C=C/C(CCc2ccc(Br)s2)O[C@@H]2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1)COC1CCCCO1.
What is the InChIKey of (Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol?
The InChIKey is QNTAESAPCSULGL-OLANRRKESA-N. The full InChI is InChI=1S/C42H65BrO9S/c43-38-24-22-33(53-38)21-19-32(50-40-16-6-10-26-46-40)20-23-35-34(14-4-2-1-3-13-31(44)30-49-39-15-5-9-25-45-39)36(51-41-17-7-11-27-47-41)29-37(35)52-42-18-8-12-28-48-42/h2,4,20,22-24,31-32,34-37,39-42,44H,1,3,5-19,21,25-30H2/b4-2-,23-20+/t31?,32?,34-,35-,36+,37-,39?,40-,41?,42?/m1/s1.
What are the key properties of (Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol?
(Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol has a molecular weight of 825.94 g/mol, XLogP of 9.39, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(1R,2R,3R,5S)-2-[(E)-5-(5-bromothiophen-2-yl)-3-[(2R)-oxan-2-yl]oxypent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-ol is sourced from PubChem (CID 70158766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).