(2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one

C35H42O4SSi — CID 10940919

IUPAC(2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one
SMILESC/C=C(/C=C(\C)CC[C@H]1OC(=O)[C@@H](CSc2ccccc2)O1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H42O4SSi/c1-6-28(24-27(2)22-23-33-38-32(34(36)39-33)26-40-29-16-10-7-11-17-29)25-37-41(35(3,4)5,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h6-21,24,32-33H,22-23,25-26H2,1-5H3/b27-24+,28-6-/t32-,33-/m1/s1
InChIKeyCIEBHHZHIMZOJU-OQAOWFGISA-N
MW586.87 g/mol
LogP7.30
Rot. Bonds12

About (2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one

(2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one (PubChem CID 10940919) has the molecular formula C35H42O4SSi and a molecular weight of 586.87 g/mol. Its IUPAC name is (2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one
PubChem CID10940919
Molecular FormulaC35H42O4SSi
Molecular Weight586.87 g/mol
Exact Mass586.26
IUPAC Name(2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one
SMILESC/C=C(/C=C(\C)CC[C@H]1OC(=O)[C@@H](CSc2ccccc2)O1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H42O4SSi/c1-6-28(24-27(2)22-23-33-38-32(34(36)39-33)26-40-29-16-10-7-11-17-29)25-37-41(35(3,4)5,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h6-21,24,32-33H,22-23,25-26H2,1-5H3/b27-24+,28-6-/t32-,33-/m1/s1
InChIKeyCIEBHHZHIMZOJU-OQAOWFGISA-N
XLogP7.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate
CID 10416185
tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane
CID 10460055
tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane
CID 11157258
[(3R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenylsulfanyloxolan-2-yl] acetate
CID 101685988
tert-butyl-[(3S)-1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane
CID 101766471

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one?
The IUPAC name of (2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one (CID 10940919) is (2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one.
What is the SMILES notation for (2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one?
The canonical SMILES for (2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one is C/C=C(/C=C(\C)CC[C@H]1OC(=O)[C@@H](CSc2ccccc2)O1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one?
The InChIKey is CIEBHHZHIMZOJU-OQAOWFGISA-N. The full InChI is InChI=1S/C35H42O4SSi/c1-6-28(24-27(2)22-23-33-38-32(34(36)39-33)26-40-29-16-10-7-11-17-29)25-37-41(35(3,4)5,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h6-21,24,32-33H,22-23,25-26H2,1-5H3/b27-24+,28-6-/t32-,33-/m1/s1.
What are the key properties of (2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one?
(2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one has a molecular weight of 586.87 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[(3E,5Z)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylhepta-3,5-dienyl]-5-(phenylsulfanylmethyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 10940919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).