[(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate

C30H36O7S — CID 71663460

IUPAC[(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
SMILESCC(=O)O[C@H](C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O)c1ccccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36O7S/c1-19(2)24-15-14-20(3)16-27(24)36-28-17-26(30(32)37-28)29(35-21(4)31)25-13-9-8-10-22(25)18-38(33,34)23-11-6-5-7-12-23/h5-13,17,19-20,24,27-29H,14-16,18H2,1-4H3/t20-,24+,27-,28-,29+/m1/s1
InChIKeyXHNWQYRTMRIPSX-YXQMOPCWSA-N
MW540.68 g/mol
LogP5.55
Rot. Bonds9

About [(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate

[(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate (PubChem CID 71663460) has the molecular formula C30H36O7S and a molecular weight of 540.68 g/mol. Its IUPAC name is [(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate.

Molecular Properties

Compound Name[(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
PubChem CID71663460
Molecular FormulaC30H36O7S
Molecular Weight540.68 g/mol
Exact Mass540.22
IUPAC Name[(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
SMILESCC(=O)O[C@H](C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O)c1ccccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36O7S/c1-19(2)24-15-14-20(3)16-27(24)36-28-17-26(30(32)37-28)29(35-21(4)31)25-13-9-8-10-22(25)18-38(33,34)23-11-6-5-7-12-23/h5-13,17,19-20,24,27-29H,14-16,18H2,1-4H3/t20-,24+,27-,28-,29+/m1/s1
InChIKeyXHNWQYRTMRIPSX-YXQMOPCWSA-N
XLogP5.55
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?
The IUPAC name of [(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate (CID 71663460) is [(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate.
What is the SMILES notation for [(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?
The canonical SMILES for [(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate is CC(=O)O[C@H](C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O)c1ccccc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?
The InChIKey is XHNWQYRTMRIPSX-YXQMOPCWSA-N. The full InChI is InChI=1S/C30H36O7S/c1-19(2)24-15-14-20(3)16-27(24)36-28-17-26(30(32)37-28)29(35-21(4)31)25-13-9-8-10-22(25)18-38(33,34)23-11-6-5-7-12-23/h5-13,17,19-20,24,27-29H,14-16,18H2,1-4H3/t20-,24+,27-,28-,29+/m1/s1.
What are the key properties of [(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate?
[(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate has a molecular weight of 540.68 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate is sourced from PubChem (CID 71663460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).