(3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol

C26H52O4Si — CID 134870373

IUPAC(3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCCCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O4Si/c1-7-8-12-15-21(30-31(5,6)26(2,3)4)17-18-23-22(24(28)20-25(23)29)16-13-10-9-11-14-19-27/h17-18,21-25,27-29H,7-16,19-20H2,1-6H3/b18-17+/t21-,22+,23+,24?,25+/m0/s1
InChIKeyOKLDSFCPNFKCIC-RQKRKLIJSA-N
MW456.78 g/mol
LogP6.20
Rot. Bonds15

About (3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol

(3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol (PubChem CID 134870373) has the molecular formula C26H52O4Si and a molecular weight of 456.78 g/mol. Its IUPAC name is (3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol.

Molecular Properties

Compound Name(3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
PubChem CID134870373
Molecular FormulaC26H52O4Si
Molecular Weight456.78 g/mol
Exact Mass456.36
IUPAC Name(3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCCCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O4Si/c1-7-8-12-15-21(30-31(5,6)26(2,3)4)17-18-23-22(24(28)20-25(23)29)16-13-10-9-11-14-19-27/h17-18,21-25,27-29H,7-16,19-20H2,1-6H3/b18-17+/t21-,22+,23+,24?,25+/m0/s1
InChIKeyOKLDSFCPNFKCIC-RQKRKLIJSA-N
XLogP6.20
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.78
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Launch Full Analysis

Related Compounds

PGF2alpha methyl ether
CID 5283074
Prostaglandin F2alpha alcohol
CID 5283100
Prostaglandin F1alpha Alcohol
CID 16061105
4-(7-Hydroxyheptyl)-5-(3-hydroxyoct-1-enyl)cyclopentane-1,3-diol
CID 53394173
Prostaglandin F2alpha Alcohol methyl ether
CID 53394185
[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-pent-2-enyl]cyclopentyl]methanol
CID 15343617
(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-prop-2-enylcyclopentane-1,3-diol
CID 77519589
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
CID 91225739
(1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 101049806
(1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol
CID 101362169
(1R,2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-ol
CID 134855614
(1R,2R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-ol
CID 134855644

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
The IUPAC name of (3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol (CID 134870373) is (3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol.
What is the SMILES notation for (3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
The canonical SMILES for (3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol is CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCCCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
The InChIKey is OKLDSFCPNFKCIC-RQKRKLIJSA-N. The full InChI is InChI=1S/C26H52O4Si/c1-7-8-12-15-21(30-31(5,6)26(2,3)4)17-18-23-22(24(28)20-25(23)29)16-13-10-9-11-14-19-27/h17-18,21-25,27-29H,7-16,19-20H2,1-6H3/b18-17+/t21-,22+,23+,24?,25+/m0/s1.
What are the key properties of (3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
(3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol has a molecular weight of 456.78 g/mol, XLogP of 6.20, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol is sourced from PubChem (CID 134870373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).