(E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid

C25H46O4Si — CID 53362124

IUPAC(E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid
SMILESCC(C)[Si](O[C@H](/C=C/C(=O)O)[C@@H]1CCC[C@H]1/C=C/CCC[C@H](C)O)(C(C)C)C(C)C
InChIInChI=1S/C25H46O4Si/c1-18(2)30(19(3)4,20(5)6)29-24(16-17-25(27)28)23-15-11-14-22(23)13-10-8-9-12-21(7)26/h10,13,16-24,26H,8-9,11-12,14-15H2,1-7H3,(H,27,28)/b13-10+,17-16+/t21-,22+,23+,24+/m0/s1
InChIKeyGGGFIPKPSVQKPH-UQHVKFQBSA-N
MW438.73 g/mol
LogP6.71
Rot. Bonds13

About (E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid

(E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid (PubChem CID 53362124) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is (E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid.

Molecular Properties

Compound Name(E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid
PubChem CID53362124
Molecular FormulaC25H46O4Si
Molecular Weight438.73 g/mol
Exact Mass438.32
IUPAC Name(E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid
SMILESCC(C)[Si](O[C@H](/C=C/C(=O)O)[C@@H]1CCC[C@H]1/C=C/CCC[C@H](C)O)(C(C)C)C(C)C
InChIInChI=1S/C25H46O4Si/c1-18(2)30(19(3)4,20(5)6)29-24(16-17-25(27)28)23-15-11-14-22(23)13-10-8-9-12-21(7)26/h10,13,16-24,26H,8-9,11-12,14-15H2,1-7H3,(H,27,28)/b13-10+,17-16+/t21-,22+,23+,24+/m0/s1
InChIKeyGGGFIPKPSVQKPH-UQHVKFQBSA-N
XLogP6.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11-Deoxy-4,4-dimethyl-4-silaprostaglandin E1
CID 6443988
methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
CID 10961605
(E,4R)-4-hydroxy-4-[(1R,2S,4S)-4-hydroxy-2-[(Z,6R)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
CID 44281471
(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
CID 11341487
ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 53362986
methyl (2E,5S,6R,7R)-5-hydroxy-6-methyl-7-triethylsilyloxydodeca-2,11-dienoate
CID 134970369
ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 135017968
(2E)-4-Hydroxy-4-{4-hydroxy-2-[(1E)-6-hydroxy-1-hepten-1-yl]cyclopentyl}-2-butenoic acid
CID 51136282
(2E,4R)-4-hydroxy-4-{(1R,2S,4S)-4-hydroxy-2-[(1E,6S)-6-hydroxyhept-1-en-1-yl]cyclopentyl}but-2-enoic acid
CID 124079406
4-Epi-7-epi-brefeldin A seco-acid
CID 170989705
(E)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]undec-2-enoic acid
CID 10520355
7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-2-enoic acid
CID 53707758

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid?
The IUPAC name of (E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid (CID 53362124) is (E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid.
What is the SMILES notation for (E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid?
The canonical SMILES for (E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid is CC(C)[Si](O[C@H](/C=C/C(=O)O)[C@@H]1CCC[C@H]1/C=C/CCC[C@H](C)O)(C(C)C)C(C)C.
What is the InChIKey of (E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid?
The InChIKey is GGGFIPKPSVQKPH-UQHVKFQBSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-18(2)30(19(3)4,20(5)6)29-24(16-17-25(27)28)23-15-11-14-22(23)13-10-8-9-12-21(7)26/h10,13,16-24,26H,8-9,11-12,14-15H2,1-7H3,(H,27,28)/b13-10+,17-16+/t21-,22+,23+,24+/m0/s1.
What are the key properties of (E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid?
(E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid has a molecular weight of 438.73 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[(1R,2S)-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoic acid is sourced from PubChem (CID 53362124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).