[(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate

C27H38O6S — CID 24812837

IUPAC[(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@H](OCc2ccccc2)[C@H](C)[C@H]2OC(C)(C)OC[C@@H]2C)cc1
InChIInChI=1S/C27H38O6S/c1-19-12-14-24(15-13-19)34(28,29)32-17-21(3)25(30-18-23-10-8-7-9-11-23)22(4)26-20(2)16-31-27(5,6)33-26/h7-15,20-22,25-26H,16-18H2,1-6H3/t20-,21-,22-,25-,26-/m0/s1
InChIKeyBYTWABLXOXGCNW-GIDZJRPFSA-N
MW490.66 g/mol
LogP5.35
Rot. Bonds10

About [(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate

[(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate (PubChem CID 24812837) has the molecular formula C27H38O6S and a molecular weight of 490.66 g/mol. Its IUPAC name is [(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate
PubChem CID24812837
Molecular FormulaC27H38O6S
Molecular Weight490.66 g/mol
Exact Mass490.24
IUPAC Name[(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@H](OCc2ccccc2)[C@H](C)[C@H]2OC(C)(C)OC[C@@H]2C)cc1
InChIInChI=1S/C27H38O6S/c1-19-12-14-24(15-13-19)34(28,29)32-17-21(3)25(30-18-23-10-8-7-9-11-23)22(4)26-20(2)16-31-27(5,6)33-26/h7-15,20-22,25-26H,16-18H2,1-6H3/t20-,21-,22-,25-,26-/m0/s1
InChIKeyBYTWABLXOXGCNW-GIDZJRPFSA-N
XLogP5.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 55.35
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate (CID 24812837) is [(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C)[C@H](OCc2ccccc2)[C@H](C)[C@H]2OC(C)(C)OC[C@@H]2C)cc1.
What is the InChIKey of [(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate?
The InChIKey is BYTWABLXOXGCNW-GIDZJRPFSA-N. The full InChI is InChI=1S/C27H38O6S/c1-19-12-14-24(15-13-19)34(28,29)32-17-21(3)25(30-18-23-10-8-7-9-11-23)22(4)26-20(2)16-31-27(5,6)33-26/h7-15,20-22,25-26H,16-18H2,1-6H3/t20-,21-,22-,25-,26-/m0/s1.
What are the key properties of [(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate?
[(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate has a molecular weight of 490.66 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 24812837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).