[(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate

C29H34O7S2 — CID 15888072

IUPAC[(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](CSc3ccccc3)[C@@H](OCCCOCc3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C29H34O7S2/c1-22-13-15-25(16-14-22)38(31,32)35-20-26-28(30)29(27(36-26)21-37-24-11-6-3-7-12-24)34-18-8-17-33-19-23-9-4-2-5-10-23/h2-7,9-16,26-30H,8,17-21H2,1H3/t26-,27+,28+,29+/m0/s1
InChIKeyHCDNSWMONDTFAY-AMSOURPBSA-N
MW558.72 g/mol
LogP4.61
Rot. Bonds14

About [(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 15888072) has the molecular formula C29H34O7S2 and a molecular weight of 558.72 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID15888072
Molecular FormulaC29H34O7S2
Molecular Weight558.72 g/mol
Exact Mass558.17
IUPAC Name[(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](CSc3ccccc3)[C@@H](OCCCOCc3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C29H34O7S2/c1-22-13-15-25(16-14-22)38(31,32)35-20-26-28(30)29(27(36-26)21-37-24-11-6-3-7-12-24)34-18-8-17-33-19-23-9-4-2-5-10-23/h2-7,9-16,26-30H,8,17-21H2,1H3/t26-,27+,28+,29+/m0/s1
InChIKeyHCDNSWMONDTFAY-AMSOURPBSA-N
XLogP4.61
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 15888072) is [(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](CSc3ccccc3)[C@@H](OCCCOCc3ccccc3)[C@@H]2O)cc1.
What is the InChIKey of [(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HCDNSWMONDTFAY-AMSOURPBSA-N. The full InChI is InChI=1S/C29H34O7S2/c1-22-13-15-25(16-14-22)38(31,32)35-20-26-28(30)29(27(36-26)21-37-24-11-6-3-7-12-24)34-18-8-17-33-19-23-9-4-2-5-10-23/h2-7,9-16,26-30H,8,17-21H2,1H3/t26-,27+,28+,29+/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 558.72 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15888072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).