(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol

C20H32O4SSi — CID 11315459

IUPAC(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
SMILESC[C@@H]1C(S(=O)(=O)c2ccccc2)=C[C@H](O)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O4SSi/c1-15-18(24-26(5,6)20(2,3)4)13-12-16(21)14-19(15)25(22,23)17-10-8-7-9-11-17/h7-11,14-16,18,21H,12-13H2,1-6H3/t15-,16+,18-/m0/s1
InChIKeySJJMSUOXNVANAU-JZXOWHBKSA-N
MW396.63 g/mol
LogP4.53
Rot. Bonds4

About (1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol

(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol (PubChem CID 11315459) has the molecular formula C20H32O4SSi and a molecular weight of 396.63 g/mol. Its IUPAC name is (1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol.

Molecular Properties

Compound Name(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
PubChem CID11315459
Molecular FormulaC20H32O4SSi
Molecular Weight396.63 g/mol
Exact Mass396.18
IUPAC Name(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
SMILESC[C@@H]1C(S(=O)(=O)c2ccccc2)=C[C@H](O)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O4SSi/c1-15-18(24-26(5,6)20(2,3)4)13-12-16(21)14-19(15)25(22,23)17-10-8-7-9-11-17/h7-11,14-16,18,21H,12-13H2,1-6H3/t15-,16+,18-/m0/s1
InChIKeySJJMSUOXNVANAU-JZXOWHBKSA-N
XLogP4.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol?
The IUPAC name of (1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol (CID 11315459) is (1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol.
What is the SMILES notation for (1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol?
The canonical SMILES for (1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol is C[C@@H]1C(S(=O)(=O)c2ccccc2)=C[C@H](O)CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol?
The InChIKey is SJJMSUOXNVANAU-JZXOWHBKSA-N. The full InChI is InChI=1S/C20H32O4SSi/c1-15-18(24-26(5,6)20(2,3)4)13-12-16(21)14-19(15)25(22,23)17-10-8-7-9-11-17/h7-11,14-16,18,21H,12-13H2,1-6H3/t15-,16+,18-/m0/s1.
What are the key properties of (1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol?
(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol has a molecular weight of 396.63 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol is sourced from PubChem (CID 11315459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).