(1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol

C26H44O4Si — CID 70589009

IUPAC(1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](Cc2cccc(O[Si](C)(C)C(C)(C)C)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H44O4Si/c1-7-8-9-12-20(27)14-15-22-23(25(29)18-24(22)28)17-19-11-10-13-21(16-19)30-31(5,6)26(2,3)4/h10-11,13-16,20,22-25,27-29H,7-9,12,17-18H2,1-6H3/t20-,22-,23-,24-,25+/m0/s1
InChIKeyATBGBIHPACCWDV-XFASLETNSA-N
MW448.72 g/mol
LogP5.47
Rot. Bonds10

About (1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol

(1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol (PubChem CID 70589009) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
PubChem CID70589009
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name(1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](Cc2cccc(O[Si](C)(C)C(C)(C)C)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H44O4Si/c1-7-8-9-12-20(27)14-15-22-23(25(29)18-24(22)28)17-19-11-10-13-21(16-19)30-31(5,6)26(2,3)4/h10-11,13-16,20,22-25,27-29H,7-9,12,17-18H2,1-6H3/t20-,22-,23-,24-,25+/m0/s1
InChIKeyATBGBIHPACCWDV-XFASLETNSA-N
XLogP5.47
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 55.47
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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Related Compounds

(1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol
CID 89419695
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid
CID 15518059
2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid
CID 70505937
(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol
CID 129157345
(E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol
CID 101200510
4-[3-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]prop-1-enyl]benzoic acid
CID 54388044
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid
CID 5283084
(E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
CID 101200500
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol (CID 70589009) is (1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol is CCCCC[C@H](O)C=C[C@H]1[C@H](Cc2cccc(O[Si](C)(C)C(C)(C)C)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of (1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol?
The InChIKey is ATBGBIHPACCWDV-XFASLETNSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-7-8-9-12-20(27)14-15-22-23(25(29)18-24(22)28)17-19-11-10-13-21(16-19)30-31(5,6)26(2,3)4/h10-11,13-16,20,22-25,27-29H,7-9,12,17-18H2,1-6H3/t20-,22-,23-,24-,25+/m0/s1.
What are the key properties of (1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol?
(1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol has a molecular weight of 448.72 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 70589009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).