[7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate

C32H48O4SSi — CID 173313528

IUPAC[7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate
SMILESCC(=O)OC1C(C(C)(C)C)C(C)C(CC=C=CCCS(=O)c2ccccc2)C2(C)C1C(C)C(=O)C2[SiH](C)C
InChIInChI=1S/C32H48O4SSi/c1-21-25(19-15-10-11-16-20-37(35)24-17-13-12-14-18-24)32(7)27(22(2)28(34)30(32)38(8)9)29(36-23(3)33)26(21)31(4,5)6/h11-15,17-18,21-22,25-27,29-30,38H,16,19-20H2,1-9H3
InChIKeyFDWFHLMNYFRMHQ-UHFFFAOYSA-N
MW556.89 g/mol
LogP6.84
Rot. Bonds8

About [7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate

[7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate (PubChem CID 173313528) has the molecular formula C32H48O4SSi and a molecular weight of 556.89 g/mol. Its IUPAC name is [7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate.

Molecular Properties

Compound Name[7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate
PubChem CID173313528
Molecular FormulaC32H48O4SSi
Molecular Weight556.89 g/mol
Exact Mass556.30
IUPAC Name[7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate
SMILESCC(=O)OC1C(C(C)(C)C)C(C)C(CC=C=CCCS(=O)c2ccccc2)C2(C)C1C(C)C(=O)C2[SiH](C)C
InChIInChI=1S/C32H48O4SSi/c1-21-25(19-15-10-11-16-20-37(35)24-17-13-12-14-18-24)32(7)27(22(2)28(34)30(32)38(8)9)29(36-23(3)33)26(21)31(4,5)6/h11-15,17-18,21-22,25-27,29-30,38H,16,19-20H2,1-9H3
InChIKeyFDWFHLMNYFRMHQ-UHFFFAOYSA-N
XLogP6.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.89
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-1-[tert-butyl(dimethyl)silyl]-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate
CID 88334865
[(1S)-7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-7a-[tert-butyl(dimethyl)silyl]-1,3,6-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate
CID 88335116
[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
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(benzenesulfonyl)acetate
CID 167363213
[(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-16-(benzenesulfinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11294631
methyl (Z,2R)-4-[(3S,5R,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylpent-4-enoate
CID 14352481
[(3S,5R,8R,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylsulfanyl-3,4-dihydropyran-5-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 14352484
ethyl 2-[(1S,3aS,7aS)-4-(benzenesulfonyl)-7a-methyl-4-(4-methyl-4-triethylsilyloxypentyl)-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate
CID 101088602
ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methyl-6-triethylsilyloxyheptanoate
CID 177576709

Frequently Asked Questions

What is the IUPAC name of [7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate?
The IUPAC name of [7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate (CID 173313528) is [7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate.
What is the SMILES notation for [7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate?
The canonical SMILES for [7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate is CC(=O)OC1C(C(C)(C)C)C(C)C(CC=C=CCCS(=O)c2ccccc2)C2(C)C1C(C)C(=O)C2[SiH](C)C.
What is the InChIKey of [7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate?
The InChIKey is FDWFHLMNYFRMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4SSi/c1-21-25(19-15-10-11-16-20-37(35)24-17-13-12-14-18-24)32(7)27(22(2)28(34)30(32)38(8)9)29(36-23(3)33)26(21)31(4,5)6/h11-15,17-18,21-22,25-27,29-30,38H,16,19-20H2,1-9H3.
What are the key properties of [7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate?
[7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate has a molecular weight of 556.89 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[6-(benzenesulfinyl)hexa-2,3-dienyl]-5-tert-butyl-1-dimethylsilyl-3,6,7a-trimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1H-inden-4-yl] acetate is sourced from PubChem (CID 173313528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).