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

C37H42O9S2 — CID 71663461

IUPAC[2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate
SMILESCC(=O)OC(Cc1ccccc1C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C37H42O9S2/c1-24(2)30-20-19-25(3)21-33(30)45-35-23-32(36(39)46-35)34(44-26(4)38)22-27-13-11-12-18-31(27)37(47(40,41)28-14-7-5-8-15-28)48(42,43)29-16-9-6-10-17-29/h5-18,23-25,30,33-35,37H,19-22H2,1-4H3/t25-,30+,33-,34?,35-/m1/s1
InChIKeyYYYFGNCTRNGQAA-SBADHZLHSA-N
MW694.87 g/mol
LogP6.39
Rot. Bonds12

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

[2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate (PubChem CID 71663461) has the molecular formula C37H42O9S2 and a molecular weight of 694.87 g/mol. Its IUPAC name is [2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate
PubChem CID71663461
Molecular FormulaC37H42O9S2
Molecular Weight694.87 g/mol
Exact Mass694.23
IUPAC Name[2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate
SMILESCC(=O)OC(Cc1ccccc1C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C37H42O9S2/c1-24(2)30-20-19-25(3)21-33(30)45-35-23-32(36(39)46-35)34(44-26(4)38)22-27-13-11-12-18-31(27)37(47(40,41)28-14-7-5-8-15-28)48(42,43)29-16-9-6-10-17-29/h5-18,23-25,30,33-35,37H,19-22H2,1-4H3/t25-,30+,33-,34?,35-/m1/s1
InChIKeyYYYFGNCTRNGQAA-SBADHZLHSA-N
XLogP6.39
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate?
The IUPAC name of [2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate (CID 71663461) is [2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate.
What is the SMILES notation for [2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate?
The canonical SMILES for [2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate is CC(=O)OC(Cc1ccccc1C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O.
What is the InChIKey of [2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate?
The InChIKey is YYYFGNCTRNGQAA-SBADHZLHSA-N. The full InChI is InChI=1S/C37H42O9S2/c1-24(2)30-20-19-25(3)21-33(30)45-35-23-32(36(39)46-35)34(44-26(4)38)22-27-13-11-12-18-31(27)37(47(40,41)28-14-7-5-8-15-28)48(42,43)29-16-9-6-10-17-29/h5-18,23-25,30,33-35,37H,19-22H2,1-4H3/t25-,30+,33-,34?,35-/m1/s1.
What are the key properties of [2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate?
[2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate has a molecular weight of 694.87 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[bis(benzenesulfonyl)methyl]phenyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]ethyl] acetate is sourced from PubChem (CID 71663461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).