(2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane

C30H36O8S — CID 15718021

IUPAC(2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
SMILESCCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C30H36O8S/c1-6-14-39(31,32)28-18-22(17-27(35-4)30(28)37-19-20-10-8-7-9-11-20)24-13-12-23(38-24)21-15-25(33-2)29(36-5)26(16-21)34-3/h7-11,15-18,23-24H,6,12-14,19H2,1-5H3/t23-,24-/m0/s1
InChIKeyXVBONJHRCZGYSW-ZEQRLZLVSA-N
MW556.68 g/mol
LogP6.08
Rot. Bonds12

About (2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane

(2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane (PubChem CID 15718021) has the molecular formula C30H36O8S and a molecular weight of 556.68 g/mol. Its IUPAC name is (2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane.

Molecular Properties

Compound Name(2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
PubChem CID15718021
Molecular FormulaC30H36O8S
Molecular Weight556.68 g/mol
Exact Mass556.21
IUPAC Name(2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
SMILESCCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C30H36O8S/c1-6-14-39(31,32)28-18-22(17-27(35-4)30(28)37-19-20-10-8-7-9-11-20)24-13-12-23(38-24)21-15-25(33-2)29(36-5)26(16-21)34-3/h7-11,15-18,23-24H,6,12-14,19H2,1-5H3/t23-,24-/m0/s1
InChIKeyXVBONJHRCZGYSW-ZEQRLZLVSA-N
XLogP6.08
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane?
The IUPAC name of (2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane (CID 15718021) is (2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane.
What is the SMILES notation for (2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane?
The canonical SMILES for (2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane is CCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of (2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane?
The InChIKey is XVBONJHRCZGYSW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H36O8S/c1-6-14-39(31,32)28-18-22(17-27(35-4)30(28)37-19-20-10-8-7-9-11-20)24-13-12-23(38-24)21-15-25(33-2)29(36-5)26(16-21)34-3/h7-11,15-18,23-24H,6,12-14,19H2,1-5H3/t23-,24-/m0/s1.
What are the key properties of (2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane?
(2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane has a molecular weight of 556.68 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(3-methoxy-4-phenylmethoxy-5-propylsulfonylphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane is sourced from PubChem (CID 15718021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).