[(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate

C17H26O6S — CID 10021322

IUPAC[(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]2(C)CC[C@@H](O)C(C)(C)O)cc1
InChIInChI=1S/C17H26O6S/c1-12-5-7-13(8-6-12)24(20,21)22-11-15-17(4,23-15)10-9-14(18)16(2,3)19/h5-8,14-15,18-19H,9-11H2,1-4H3/t14-,15+,17+/m1/s1
InChIKeySDIZYUUMACLOHW-VYDXJSESSA-N
MW358.46 g/mol
LogP1.77
Rot. Bonds8

About [(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10021322) has the molecular formula C17H26O6S and a molecular weight of 358.46 g/mol. Its IUPAC name is [(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10021322
Molecular FormulaC17H26O6S
Molecular Weight358.46 g/mol
Exact Mass358.15
IUPAC Name[(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]2(C)CC[C@@H](O)C(C)(C)O)cc1
InChIInChI=1S/C17H26O6S/c1-12-5-7-13(8-6-12)24(20,21)22-11-15-17(4,23-15)10-9-14(18)16(2,3)19/h5-8,14-15,18-19H,9-11H2,1-4H3/t14-,15+,17+/m1/s1
InChIKeySDIZYUUMACLOHW-VYDXJSESSA-N
XLogP1.77
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate
CID 101457111
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 156678841
[(3R,4S,5R)-1,4,5-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 4-methylbenzenesulfonate
CID 175678256
[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 10021322) is [(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]2(C)CC[C@@H](O)C(C)(C)O)cc1.
What is the InChIKey of [(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SDIZYUUMACLOHW-VYDXJSESSA-N. The full InChI is InChI=1S/C17H26O6S/c1-12-5-7-13(8-6-12)24(20,21)22-11-15-17(4,23-15)10-9-14(18)16(2,3)19/h5-8,14-15,18-19H,9-11H2,1-4H3/t14-,15+,17+/m1/s1.
What are the key properties of [(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 358.46 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10021322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).