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

C35H40O8S2 — CID 71661475

IUPAC(2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@@H](O)c2ccccc2CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C35H40O8S2/c1-23(2)28-19-18-24(3)20-31(28)42-32-22-30(35(37)43-32)34(36)29-17-11-10-12-25(29)21-33(44(38,39)26-13-6-4-7-14-26)45(40,41)27-15-8-5-9-16-27/h4-17,22-24,28,31-34,36H,18-21H2,1-3H3/t24-,28+,31-,32-,34+/m1/s1
InChIKeyHGXLVNJDWIPHTE-AAHVTRKTSA-N
MW652.83 g/mol
LogP5.82
Rot. Bonds11

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

(2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (PubChem CID 71661475) has the molecular formula C35H40O8S2 and a molecular weight of 652.83 g/mol. Its IUPAC name is (2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
PubChem CID71661475
Molecular FormulaC35H40O8S2
Molecular Weight652.83 g/mol
Exact Mass652.22
IUPAC Name(2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@@H](O)c2ccccc2CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C35H40O8S2/c1-23(2)28-19-18-24(3)20-31(28)42-32-22-30(35(37)43-32)34(36)29-17-11-10-12-25(29)21-33(44(38,39)26-13-6-4-7-14-26)45(40,41)27-15-8-5-9-16-27/h4-17,22-24,28,31-34,36H,18-21H2,1-3H3/t24-,28+,31-,32-,34+/m1/s1
InChIKeyHGXLVNJDWIPHTE-AAHVTRKTSA-N
XLogP5.82
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The IUPAC name of (2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one (CID 71661475) is (2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one.
What is the SMILES notation for (2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The canonical SMILES for (2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C=C([C@@H](O)c2ccccc2CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of (2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
The InChIKey is HGXLVNJDWIPHTE-AAHVTRKTSA-N. The full InChI is InChI=1S/C35H40O8S2/c1-23(2)28-19-18-24(3)20-31(28)42-32-22-30(35(37)43-32)34(36)29-17-11-10-12-25(29)21-33(44(38,39)26-13-6-4-7-14-26)45(40,41)27-15-8-5-9-16-27/h4-17,22-24,28,31-34,36H,18-21H2,1-3H3/t24-,28+,31-,32-,34+/m1/s1.
What are the key properties of (2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one?
(2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one has a molecular weight of 652.83 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one is sourced from PubChem (CID 71661475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).