methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate

C16H22O5S — CID 135010534

IUPACmethyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](S(=O)(=O)c2ccccc2)C[C@@H](C)[C@@H]1O
InChIInChI=1S/C16H22O5S/c1-11-10-13(8-9-14(15(11)17)16(18)21-2)22(19,20)12-6-4-3-5-7-12/h3-7,11,13-15,17H,8-10H2,1-2H3/t11-,13+,14+,15+/m1/s1
InChIKeyMJUKLTYWJHXHFG-UNQGMJICSA-N
MW326.41 g/mol
LogP1.80
Rot. Bonds3

About methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate

methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate (PubChem CID 135010534) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate
PubChem CID135010534
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Namemethyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](S(=O)(=O)c2ccccc2)C[C@@H](C)[C@@H]1O
InChIInChI=1S/C16H22O5S/c1-11-10-13(8-9-14(15(11)17)16(18)21-2)22(19,20)12-6-4-3-5-7-12/h3-7,11,13-15,17H,8-10H2,1-2H3/t11-,13+,14+,15+/m1/s1
InChIKeyMJUKLTYWJHXHFG-UNQGMJICSA-N
XLogP1.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
2-[2-[2-(Benzenesulfonyl)-8,8,8-trifluoro-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836110
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate (CID 135010534) is methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate is COC(=O)[C@H]1CC[C@H](S(=O)(=O)c2ccccc2)C[C@@H](C)[C@@H]1O.
What is the InChIKey of methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate?
The InChIKey is MJUKLTYWJHXHFG-UNQGMJICSA-N. The full InChI is InChI=1S/C16H22O5S/c1-11-10-13(8-9-14(15(11)17)16(18)21-2)22(19,20)12-6-4-3-5-7-12/h3-7,11,13-15,17H,8-10H2,1-2H3/t11-,13+,14+,15+/m1/s1.
What are the key properties of methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate?
methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate has a molecular weight of 326.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate is sourced from PubChem (CID 135010534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).