(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

C39H46O5SSi — CID 70670675

IUPAC(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESCC(C)(C[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O)c1cc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H46O5SSi/c1-39(2,46(44,30-16-7-5-8-17-30)31-18-9-6-10-19-31)27-29(37-25-28-15-13-14-21-36(28)45-37)23-24-33-32(34(40)26-35(33)41)20-11-3-4-12-22-38(42)43/h3,5-11,13-19,21,23-25,29,32-35,40-41,44H,4,12,20,22,26-27H2,1-2H3,(H,42,43)/b11-3-,24-23+/t29-,32+,33+,34-,35+/m0/s1
InChIKeyCIRLKUZRUWNFIP-IUEBYKNESA-N
MW654.95 g/mol
LogP7.02
Rot. Bonds14

About (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (PubChem CID 70670675) has the molecular formula C39H46O5SSi and a molecular weight of 654.95 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
PubChem CID70670675
Molecular FormulaC39H46O5SSi
Molecular Weight654.95 g/mol
Exact Mass654.28
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESCC(C)(C[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O)c1cc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H46O5SSi/c1-39(2,46(44,30-16-7-5-8-17-30)31-18-9-6-10-19-31)27-29(37-25-28-15-13-14-21-36(28)45-37)23-24-33-32(34(40)26-35(33)41)20-11-3-4-12-22-38(42)43/h3,5-11,13-19,21,23-25,29,32-35,40-41,44H,4,12,20,22,26-27H2,1-2H3,(H,42,43)/b11-3-,24-23+/t29-,32+,33+,34-,35+/m0/s1
InChIKeyCIRLKUZRUWNFIP-IUEBYKNESA-N
XLogP7.02
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.95
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 70670698
(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70670693
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 70670679
methyl (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70670688
(E)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 67000399
7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 66999862
7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-methylidenecyclopentyl]hept-5-enoic acid
CID 66999876
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
(Z)-7-[(1R,2S,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-3-[tert-butyl(diphenyl)silyl]oxy-5-methylidenecyclopentyl]hept-5-enoic acid
CID 87538814
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
7-[(1R,2R,3R,5S)-2-[(3S)-3-fluoro-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91265219
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (CID 70670675) is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is CC(C)(C[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O)c1cc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is CIRLKUZRUWNFIP-IUEBYKNESA-N. The full InChI is InChI=1S/C39H46O5SSi/c1-39(2,46(44,30-16-7-5-8-17-30)31-18-9-6-10-19-31)27-29(37-25-28-15-13-14-21-36(28)45-37)23-24-33-32(34(40)26-35(33)41)20-11-3-4-12-22-38(42)43/h3,5-11,13-19,21,23-25,29,32-35,40-41,44H,4,12,20,22,26-27H2,1-2H3,(H,42,43)/b11-3-,24-23+/t29-,32+,33+,34-,35+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 654.95 g/mol, XLogP of 7.02, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70670675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).