(2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

C19H24O8S — CID 134346015

IUPAC(2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)C2CCC3(C=C2C(=O)O)O[C@@H](CO)[C@H](CO)O3)c1
InChIInChI=1S/C19H24O8S/c1-12-3-2-4-13(7-12)11-28(24,25)17-5-6-19(8-14(17)18(22)23)26-15(9-20)16(10-21)27-19/h2-4,7-8,15-17,20-21H,5-6,9-11H2,1H3,(H,22,23)/t15-,16-,17?/m0/s1
InChIKeyLRWYLSMAQXZWPB-PYNWJHIZSA-N
MW412.46 g/mol
LogP0.55
Rot. Bonds6

About (2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

(2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (PubChem CID 134346015) has the molecular formula C19H24O8S and a molecular weight of 412.46 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
PubChem CID134346015
Molecular FormulaC19H24O8S
Molecular Weight412.46 g/mol
Exact Mass412.12
IUPAC Name(2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)C2CCC3(C=C2C(=O)O)O[C@@H](CO)[C@H](CO)O3)c1
InChIInChI=1S/C19H24O8S/c1-12-3-2-4-13(7-12)11-28(24,25)17-5-6-19(8-14(17)18(22)23)26-15(9-20)16(10-21)27-19/h2-4,7-8,15-17,20-21H,5-6,9-11H2,1H3,(H,22,23)/t15-,16-,17?/m0/s1
InChIKeyLRWYLSMAQXZWPB-PYNWJHIZSA-N
XLogP0.55
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
(2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
CID 110867520
ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567326
4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65393242
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72939870
8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72858655
(3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97118097
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 90584961
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The IUPAC name of (2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (CID 134346015) is (2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.
What is the SMILES notation for (2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The canonical SMILES for (2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is Cc1cccc(CS(=O)(=O)C2CCC3(C=C2C(=O)O)O[C@@H](CO)[C@H](CO)O3)c1.
What is the InChIKey of (2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The InChIKey is LRWYLSMAQXZWPB-PYNWJHIZSA-N. The full InChI is InChI=1S/C19H24O8S/c1-12-3-2-4-13(7-12)11-28(24,25)17-5-6-19(8-14(17)18(22)23)26-15(9-20)16(10-21)27-19/h2-4,7-8,15-17,20-21H,5-6,9-11H2,1H3,(H,22,23)/t15-,16-,17?/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
(2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid has a molecular weight of 412.46 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is sourced from PubChem (CID 134346015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).