[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane

C41H48O7S2Si — CID 11343164

IUPAC[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane
SMILESCC1(C)OC[C@H]([C@H](C#CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C41H48O7S2Si/c1-40(2,3)51(35-26-16-10-17-27-35,36-28-18-11-19-29-36)47-31-21-7-6-20-30-37(38-32-46-41(4,5)48-38)39(49(42,43)33-22-12-8-13-23-33)50(44,45)34-24-14-9-15-25-34/h8-19,22-29,37-39H,6-7,21,31-32H2,1-5H3/t37-,38+/m0/s1
InChIKeyPRQQJVNCVCDYBQ-QPPIDDCLSA-N
MW745.05 g/mol
LogP6.78
Rot. Bonds13

About [(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane

[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane (PubChem CID 11343164) has the molecular formula C41H48O7S2Si and a molecular weight of 745.05 g/mol. Its IUPAC name is [(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane
PubChem CID11343164
Molecular FormulaC41H48O7S2Si
Molecular Weight745.05 g/mol
Exact Mass744.26
IUPAC Name[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane
SMILESCC1(C)OC[C@H]([C@H](C#CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C41H48O7S2Si/c1-40(2,3)51(35-26-16-10-17-27-35,36-28-18-11-19-29-36)47-31-21-7-6-20-30-37(38-32-46-41(4,5)48-38)39(49(42,43)33-22-12-8-13-23-33)50(44,45)34-24-14-9-15-25-34/h8-19,22-29,37-39H,6-7,21,31-32H2,1-5H3/t37-,38+/m0/s1
InChIKeyPRQQJVNCVCDYBQ-QPPIDDCLSA-N
XLogP6.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.05
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-yn-1-ol
CID 11155554
tert-butyl-diphenyl-tetradec-8-ynoxysilane
CID 90132306
tert-butyl-[19-(oxan-2-yloxy)nonadeca-5,14-diynoxy]-diphenylsilane
CID 145367352
tert-butyl-[(Z)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylpent-4-enoxy]-diphenylsilane
CID 23242491
9-[tert-butyl(diphenyl)silyl]oxynona-2,5-diyn-4-ol
CID 11991856
(4R)-10-[tert-butyl(diphenyl)silyl]oxy-1,3,3-trichlorodec-5-yn-4-ol
CID 132507154
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 132850699
tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane
CID 91262253
[(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate
CID 101378996
ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
CID 10672385
tert-butyl-[4-(1,4-dioxaspiro[4.5]decan-3-yl)butoxy]-diphenylsilane
CID 102251326
tert-butyl-[(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-2-methylpentoxy]-diphenylsilane
CID 141485300

Frequently Asked Questions

What is the IUPAC name of [(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane (CID 11343164) is [(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane is CC1(C)OC[C@H]([C@H](C#CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of [(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane?
The InChIKey is PRQQJVNCVCDYBQ-QPPIDDCLSA-N. The full InChI is InChI=1S/C41H48O7S2Si/c1-40(2,3)51(35-26-16-10-17-27-35,36-28-18-11-19-29-36)47-31-21-7-6-20-30-37(38-32-46-41(4,5)48-38)39(49(42,43)33-22-12-8-13-23-33)50(44,45)34-24-14-9-15-25-34/h8-19,22-29,37-39H,6-7,21,31-32H2,1-5H3/t37-,38+/m0/s1.
What are the key properties of [(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane?
[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane has a molecular weight of 745.05 g/mol, XLogP of 6.78, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 11343164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).