methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate

C16H22O5S — CID 135002944

IUPACmethyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](S(=O)(=O)c2ccccc2)[C@@H](C)C[C@@H]1O
InChIInChI=1S/C16H22O5S/c1-11-10-14(17)13(16(18)21-2)8-9-15(11)22(19,20)12-6-4-3-5-7-12/h3-7,11,13-15,17H,8-10H2,1-2H3/t11-,13-,14-,15-/m0/s1
InChIKeyIEHXTLZPSNPIOR-MXAVVETBSA-N
MW326.41 g/mol
LogP1.80
Rot. Bonds3

About methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate

methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate (PubChem CID 135002944) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate
PubChem CID135002944
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Namemethyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](S(=O)(=O)c2ccccc2)[C@@H](C)C[C@@H]1O
InChIInChI=1S/C16H22O5S/c1-11-10-14(17)13(16(18)21-2)8-9-15(11)22(19,20)12-6-4-3-5-7-12/h3-7,11,13-15,17H,8-10H2,1-2H3/t11-,13-,14-,15-/m0/s1
InChIKeyIEHXTLZPSNPIOR-MXAVVETBSA-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

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Related Compounds

(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-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(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
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
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate
CID 10524449
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate (CID 135002944) is methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate is COC(=O)[C@H]1CC[C@H](S(=O)(=O)c2ccccc2)[C@@H](C)C[C@@H]1O.
What is the InChIKey of methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate?
The InChIKey is IEHXTLZPSNPIOR-MXAVVETBSA-N. The full InChI is InChI=1S/C16H22O5S/c1-11-10-14(17)13(16(18)21-2)8-9-15(11)22(19,20)12-6-4-3-5-7-12/h3-7,11,13-15,17H,8-10H2,1-2H3/t11-,13-,14-,15-/m0/s1.
What are the key properties of methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate?
methyl (1S,2S,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-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,4S,5S)-5-(benzenesulfonyl)-2-hydroxy-4-methylcycloheptane-1-carboxylate is sourced from PubChem (CID 135002944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).