[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane

C34H44O5SSi — CID 10008618

IUPAC[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
SMILESC[C@@H]1CCCO[C@]12O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C[C@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H44O5SSi/c1-26-24-32(40(35,36)28-17-9-6-10-18-28)34(27(2)16-15-23-37-34)39-31(26)25-38-41(33(3,4)5,29-19-11-7-12-20-29)30-21-13-8-14-22-30/h6-14,17-22,26-27,31-32H,15-16,23-25H2,1-5H3/t26-,27+,31+,32+,34-/m0/s1
InChIKeyBPFJNROXCOHIHQ-HCZXOXEYSA-N
MW592.87 g/mol
LogP5.97
Rot. Bonds7

About [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 10008618) has the molecular formula C34H44O5SSi and a molecular weight of 592.87 g/mol. Its IUPAC name is [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID10008618
Molecular FormulaC34H44O5SSi
Molecular Weight592.87 g/mol
Exact Mass592.27
IUPAC Name[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
SMILESC[C@@H]1CCCO[C@]12O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C[C@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H44O5SSi/c1-26-24-32(40(35,36)28-17-9-6-10-18-28)34(27(2)16-15-23-37-34)39-31(26)25-38-41(33(3,4)5,29-19-11-7-12-20-29)30-21-13-8-14-22-30/h6-14,17-22,26-27,31-32H,15-16,23-25H2,1-5H3/t26-,27+,31+,32+,34-/m0/s1
InChIKeyBPFJNROXCOHIHQ-HCZXOXEYSA-N
XLogP5.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane (CID 10008618) is [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane is C[C@@H]1CCCO[C@]12O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)C[C@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is BPFJNROXCOHIHQ-HCZXOXEYSA-N. The full InChI is InChI=1S/C34H44O5SSi/c1-26-24-32(40(35,36)28-17-9-6-10-18-28)34(27(2)16-15-23-37-34)39-31(26)25-38-41(33(3,4)5,29-19-11-7-12-20-29)30-21-13-8-14-22-30/h6-14,17-22,26-27,31-32H,15-16,23-25H2,1-5H3/t26-,27+,31+,32+,34-/m0/s1.
What are the key properties of [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane?
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 592.87 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 10008618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).