[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate

C20H22O6S — CID 88902214

IUPAC[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2COC3C2OC[C@@H]3OCc2ccccc2)cc1
InChIInChI=1S/C20H22O6S/c1-14-7-9-16(10-8-14)27(21,22)26-18-13-25-19-17(12-24-20(18)19)23-11-15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3/t17-,18+,19?,20?/m0/s1
InChIKeyRJLKAMSBQKEZDL-WBYGSUFKSA-N
MW390.46 g/mol
LogP2.45
Rot. Bonds6

About [(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate

[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate (PubChem CID 88902214) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is [(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
PubChem CID88902214
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Name[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2COC3C2OC[C@@H]3OCc2ccccc2)cc1
InChIInChI=1S/C20H22O6S/c1-14-7-9-16(10-8-14)27(21,22)26-18-13-25-19-17(12-24-20(18)19)23-11-15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3/t17-,18+,19?,20?/m0/s1
InChIKeyRJLKAMSBQKEZDL-WBYGSUFKSA-N
XLogP2.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171126341
[(2S,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171123994
(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate
CID 76606887
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 87301305
[(3S,3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 87179116
[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
CID 101187715
[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 101371360
[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
CID 15428198
4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid
CID 118387980
[(1R,3S,4R,5R,6S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
CID 10723334
(3R,3aR,6R,6aR)-3-phenylmethoxy-6-[(Z)-prop-1-enoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 11033116
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate (CID 88902214) is [(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2COC3C2OC[C@@H]3OCc2ccccc2)cc1.
What is the InChIKey of [(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The InChIKey is RJLKAMSBQKEZDL-WBYGSUFKSA-N. The full InChI is InChI=1S/C20H22O6S/c1-14-7-9-16(10-8-14)27(21,22)26-18-13-25-19-17(12-24-20(18)19)23-11-15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3/t17-,18+,19?,20?/m0/s1.
What are the key properties of [(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 390.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88902214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).