[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

C23H28O8S — CID 11059650

IUPAC[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C23H28O8S/c1-15-9-11-17(12-10-15)32(25,26)28-14-18(24)19-20(27-13-16-7-5-4-6-8-16)21-22(29-19)31-23(2,3)30-21/h4-12,18-22,24H,13-14H2,1-3H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyNCMUFYOYHHNOIU-QMCAAQAGSA-N
MW464.54 g/mol
LogP2.52
Rot. Bonds8

About [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 11059650) has the molecular formula C23H28O8S and a molecular weight of 464.54 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID11059650
Molecular FormulaC23H28O8S
Molecular Weight464.54 g/mol
Exact Mass464.15
IUPAC Name[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C23H28O8S/c1-15-9-11-17(12-10-15)32(25,26)28-14-18(24)19-20(27-13-16-7-5-4-6-8-16)21-22(29-19)31-23(2,3)30-21/h4-12,18-22,24H,13-14H2,1-3H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyNCMUFYOYHHNOIU-QMCAAQAGSA-N
XLogP2.52
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
1,2-O-isopropylidene-3,5-di-O-p-tosyl-alpha-D-xylofuranose
CID 14095543
[8-(Hydroxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl 4-methylbenzenesulfonate
CID 345996
2,3-O-(1-Methylethylidene)-1,6-bis-O-[(4-methylphenyl)sulfonyl]-beta-D-fructofuranose
CID 14679509
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 11618925
1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
CID 22308822
[5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72967150

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 11059650) is [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is NCMUFYOYHHNOIU-QMCAAQAGSA-N. The full InChI is InChI=1S/C23H28O8S/c1-15-9-11-17(12-10-15)32(25,26)28-14-18(24)19-20(27-13-16-7-5-4-6-8-16)21-22(29-19)31-23(2,3)30-21/h4-12,18-22,24H,13-14H2,1-3H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 464.54 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11059650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).