[2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate

C25H30O5S2 — CID 135012489

IUPAC[2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1[C@H](C(S(=O)c2ccccc2)S(=O)c2ccccc2)C[C@@H](C)C1(C)C
InChIInChI=1S/C25H30O5S2/c1-17-15-21(23(25(17,3)4)22(27)16-30-18(2)26)24(31(28)19-11-7-5-8-12-19)32(29)20-13-9-6-10-14-20/h5-14,17,21,23-24H,15-16H2,1-4H3/t17-,21-,23?,24?,31?,32?/m1/s1
InChIKeyXDYQNLIBIHFHSF-PALMBNRXSA-N
MW474.64 g/mol
LogP4.36
Rot. Bonds8

About [2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate

[2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate (PubChem CID 135012489) has the molecular formula C25H30O5S2 and a molecular weight of 474.64 g/mol. Its IUPAC name is [2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
PubChem CID135012489
Molecular FormulaC25H30O5S2
Molecular Weight474.64 g/mol
Exact Mass474.15
IUPAC Name[2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1[C@H](C(S(=O)c2ccccc2)S(=O)c2ccccc2)C[C@@H](C)C1(C)C
InChIInChI=1S/C25H30O5S2/c1-17-15-21(23(25(17,3)4)22(27)16-30-18(2)26)24(31(28)19-11-7-5-8-12-19)32(29)20-13-9-6-10-14-20/h5-14,17,21,23-24H,15-16H2,1-4H3/t17-,21-,23?,24?,31?,32?/m1/s1
InChIKeyXDYQNLIBIHFHSF-PALMBNRXSA-N
XLogP4.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate
CID 134881495
methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate
CID 134929927
[2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012367
[2-[(1S,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012635
[2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012637
[2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate
CID 135012754
ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate
CID 162418874
Mxmmoyddylyftk-uhfffaoysa-
CID 12587250
Qnvletjunnkwqu-uhfffaoysa-
CID 12587251
ethyl (1S,2S,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenylcyclopentane-1-carboxylate
CID 15632455
Ethyl 2-(benzenesulfonylmethyl)-1-methylcyclopentane-1-carboxylate
CID 15833181
ethyl (2S)-2-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanoate
CID 100974764

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate (CID 135012489) is [2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1[C@H](C(S(=O)c2ccccc2)S(=O)c2ccccc2)C[C@@H](C)C1(C)C.
What is the InChIKey of [2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
The InChIKey is XDYQNLIBIHFHSF-PALMBNRXSA-N. The full InChI is InChI=1S/C25H30O5S2/c1-17-15-21(23(25(17,3)4)22(27)16-30-18(2)26)24(31(28)19-11-7-5-8-12-19)32(29)20-13-9-6-10-14-20/h5-14,17,21,23-24H,15-16H2,1-4H3/t17-,21-,23?,24?,31?,32?/m1/s1.
What are the key properties of [2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
[2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate has a molecular weight of 474.64 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate is sourced from PubChem (CID 135012489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).