[(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane

C28H48O7SSi — CID 101248429

IUPAC[(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane
SMILESCOCO[C@H]1[C@@H](C)C[C@@]2(OC(C)(C)O[C@@H]2[C@H](C)CS(=O)(=O)c2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H48O7SSi/c1-20-16-28(23(24(20)32-19-31-8)17-33-37(9,10)26(3,4)5)25(34-27(6,7)35-28)21(2)18-36(29,30)22-14-12-11-13-15-22/h11-15,20-21,23-25H,16-19H2,1-10H3/t20-,21+,23-,24-,25+,28+/m0/s1
InChIKeyCKNMEIYMNPDXQX-SECZQYNXSA-N
MW556.84 g/mol
LogP5.65
Rot. Bonds10

About [(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane

[(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 101248429) has the molecular formula C28H48O7SSi and a molecular weight of 556.84 g/mol. Its IUPAC name is [(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID101248429
Molecular FormulaC28H48O7SSi
Molecular Weight556.84 g/mol
Exact Mass556.29
IUPAC Name[(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane
SMILESCOCO[C@H]1[C@@H](C)C[C@@]2(OC(C)(C)O[C@@H]2[C@H](C)CS(=O)(=O)c2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H48O7SSi/c1-20-16-28(23(24(20)32-19-31-8)17-33-37(9,10)26(3,4)5)25(34-27(6,7)35-28)21(2)18-36(29,30)22-14-12-11-13-15-22/h11-15,20-21,23-25H,16-19H2,1-10H3/t20-,21+,23-,24-,25+,28+/m0/s1
InChIKeyCKNMEIYMNPDXQX-SECZQYNXSA-N
XLogP5.65
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane (CID 101248429) is [(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane is COCO[C@H]1[C@@H](C)C[C@@]2(OC(C)(C)O[C@@H]2[C@H](C)CS(=O)(=O)c2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is CKNMEIYMNPDXQX-SECZQYNXSA-N. The full InChI is InChI=1S/C28H48O7SSi/c1-20-16-28(23(24(20)32-19-31-8)17-33-37(9,10)26(3,4)5)25(34-27(6,7)35-28)21(2)18-36(29,30)22-14-12-11-13-15-22/h11-15,20-21,23-25H,16-19H2,1-10H3/t20-,21+,23-,24-,25+,28+/m0/s1.
What are the key properties of [(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane?
[(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 556.84 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,7S,8S,9S)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-(methoxymethoxy)-2,2,7-trimethyl-1,3-dioxaspiro[4.4]nonan-9-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101248429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).