[6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate

C32H48O4SSi — CID 142638041

IUPAC[6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
SMILESCC(=O)OC1CC(C(C)C=C=C(C(C)CO[Si](C)(C)C(C)(C)C)S(=O)c2ccccc2)CC2(C)C=CCC12
InChIInChI=1S/C32H48O4SSi/c1-23(26-20-29(36-25(3)33)28-16-13-19-32(28,7)21-26)17-18-30(37(34)27-14-11-10-12-15-27)24(2)22-35-38(8,9)31(4,5)6/h10-15,17,19,23-24,26,28-29H,16,20-22H2,1-9H3
InChIKeyJRLCNRMJWMMWCI-UHFFFAOYSA-N
MW556.89 g/mol
LogP8.05
Rot. Bonds9

About [6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate

[6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate (PubChem CID 142638041) has the molecular formula C32H48O4SSi and a molecular weight of 556.89 g/mol. Its IUPAC name is [6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate.

Molecular Properties

Compound Name[6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
PubChem CID142638041
Molecular FormulaC32H48O4SSi
Molecular Weight556.89 g/mol
Exact Mass556.30
IUPAC Name[6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
SMILESCC(=O)OC1CC(C(C)C=C=C(C(C)CO[Si](C)(C)C(C)(C)C)S(=O)c2ccccc2)CC2(C)C=CCC12
InChIInChI=1S/C32H48O4SSi/c1-23(26-20-29(36-25(3)33)28-16-13-19-32(28,7)21-26)17-18-30(37(34)27-14-11-10-12-15-27)24(2)22-35-38(8,9)31(4,5)6/h10-15,17,19,23-24,26,28-29H,16,20-22H2,1-9H3
InChIKeyJRLCNRMJWMMWCI-UHFFFAOYSA-N
XLogP8.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.89
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
The IUPAC name of [6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate (CID 142638041) is [6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate.
What is the SMILES notation for [6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
The canonical SMILES for [6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate is CC(=O)OC1CC(C(C)C=C=C(C(C)CO[Si](C)(C)C(C)(C)C)S(=O)c2ccccc2)CC2(C)C=CCC12.
What is the InChIKey of [6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
The InChIKey is JRLCNRMJWMMWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4SSi/c1-23(26-20-29(36-25(3)33)28-16-13-19-32(28,7)21-26)17-18-30(37(34)27-14-11-10-12-15-27)24(2)22-35-38(8,9)31(4,5)6/h10-15,17,19,23-24,26,28-29H,16,20-22H2,1-9H3.
What are the key properties of [6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate?
[6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate has a molecular weight of 556.89 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(benzenesulfinyl)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-3,4-dien-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate is sourced from PubChem (CID 142638041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).