[(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane

C36H52O6SSi — CID 10974266

IUPAC[(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane
SMILESC/C(=C\CO[Si](C)(C)C(C)(C)C)CC([C@@H]1[C@@H](C2(C)OCCO2)C=C[C@@]1(C)COCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H52O6SSi/c1-28(20-22-42-44(7,8)34(2,3)4)25-32(43(37,38)30-17-13-10-14-18-30)33-31(36(6)40-23-24-41-36)19-21-35(33,5)27-39-26-29-15-11-9-12-16-29/h9-21,31-33H,22-27H2,1-8H3/b28-20+/t31-,32?,33-,35-/m0/s1
InChIKeyFXTCRSALQUHUJK-XPJYGWCHSA-N
MW640.96 g/mol
LogP7.98
Rot. Bonds13

About [(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane

[(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane (PubChem CID 10974266) has the molecular formula C36H52O6SSi and a molecular weight of 640.96 g/mol. Its IUPAC name is [(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane
PubChem CID10974266
Molecular FormulaC36H52O6SSi
Molecular Weight640.96 g/mol
Exact Mass640.33
IUPAC Name[(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane
SMILESC/C(=C\CO[Si](C)(C)C(C)(C)C)CC([C@@H]1[C@@H](C2(C)OCCO2)C=C[C@@]1(C)COCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H52O6SSi/c1-28(20-22-42-44(7,8)34(2,3)4)25-32(43(37,38)30-17-13-10-14-18-30)33-31(36(6)40-23-24-41-36)19-21-35(33,5)27-39-26-29-15-11-9-12-16-29/h9-21,31-33H,22-27H2,1-8H3/b28-20+/t31-,32?,33-,35-/m0/s1
InChIKeyFXTCRSALQUHUJK-XPJYGWCHSA-N
XLogP7.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.96
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]methanol
CID 15835239
(E,3S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylmethoxyhex-4-enal
CID 10904195
(1R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(phenylmethoxymethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11270063
[(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane
CID 11027712
tert-butyl-dimethyl-[[1-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
CID 117070284
[(2S,6E,10E)-4-(benzenesulfonyl)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienoxy]-tert-butyl-dimethylsilane
CID 11421605
(E,2R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-3-en-2-ol
CID 99961403
[(E)-4-(methoxymethoxy)-3-methylbut-2-enoxy]methylbenzene
CID 11572215
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol
CID 11111599
(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682
2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one
CID 132511446

Frequently Asked Questions

What is the IUPAC name of [(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane (CID 10974266) is [(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane is C/C(=C\CO[Si](C)(C)C(C)(C)C)CC([C@@H]1[C@@H](C2(C)OCCO2)C=C[C@@]1(C)COCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane?
The InChIKey is FXTCRSALQUHUJK-XPJYGWCHSA-N. The full InChI is InChI=1S/C36H52O6SSi/c1-28(20-22-42-44(7,8)34(2,3)4)25-32(43(37,38)30-17-13-10-14-18-30)33-31(36(6)40-23-24-41-36)19-21-35(33,5)27-39-26-29-15-11-9-12-16-29/h9-21,31-33H,22-27H2,1-8H3/b28-20+/t31-,32?,33-,35-/m0/s1.
What are the key properties of [(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane?
[(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 640.96 g/mol, XLogP of 7.98, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(benzenesulfonyl)-3-methyl-5-[(1R,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl]pent-2-enoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 10974266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).