[(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C32H56O5SSi — CID 58673001

IUPAC[(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCOC(C)(C)CC(C[C@H](C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCCC21C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H56O5SSi/c1-24(21-26(22-31(5,6)36-23-35-8)38(33,34)25-15-12-11-13-16-25)27-18-19-28-29(17-14-20-32(27,28)7)37-39(9,10)30(2,3)4/h11-13,15-16,24,26-29H,14,17-23H2,1-10H3/t24-,26?,27?,28?,29-,32?/m0/s1
InChIKeyOCMITMOAIIFPLW-WRPUDCOGSA-N
MW580.95 g/mol
LogP8.25
Rot. Bonds12

About [(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 58673001) has the molecular formula C32H56O5SSi and a molecular weight of 580.95 g/mol. Its IUPAC name is [(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID58673001
Molecular FormulaC32H56O5SSi
Molecular Weight580.95 g/mol
Exact Mass580.36
IUPAC Name[(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCOC(C)(C)CC(C[C@H](C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCCC21C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H56O5SSi/c1-24(21-26(22-31(5,6)36-23-35-8)38(33,34)25-15-12-11-13-16-25)27-18-19-28-29(17-14-20-32(27,28)7)37-39(9,10)30(2,3)4/h11-13,15-16,24,26-29H,14,17-23H2,1-10H3/t24-,26?,27?,28?,29-,32?/m0/s1
InChIKeyOCMITMOAIIFPLW-WRPUDCOGSA-N
XLogP8.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.95
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 58673001) is [(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is COCOC(C)(C)CC(C[C@H](C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCCC21C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is OCMITMOAIIFPLW-WRPUDCOGSA-N. The full InChI is InChI=1S/C32H56O5SSi/c1-24(21-26(22-31(5,6)36-23-35-8)38(33,34)25-15-12-11-13-16-25)27-18-19-28-29(17-14-20-32(27,28)7)37-39(9,10)30(2,3)4/h11-13,15-16,24,26-29H,14,17-23H2,1-10H3/t24-,26?,27?,28?,29-,32?/m0/s1.
What are the key properties of [(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 580.95 g/mol, XLogP of 8.25, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1-[(2S)-4-(benzenesulfonyl)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58673001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).