(2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol

C28H40O10S — CID 10393192

IUPAC(2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
SMILESCCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@H](C)O
InChIInChI=1S/C28H40O10S/c1-6-11-37-28-25(36-12-7-10-29)15-20(16-26(28)39(31,32)17-18(2)30)22-9-8-21(38-22)19-13-23(33-3)27(35-5)24(14-19)34-4/h13-16,18,21-22,29-30H,6-12,17H2,1-5H3/t18-,21-,22-/m0/s1
InChIKeySAUMPSGNCPXSHS-NYVOZVTQSA-N
MW568.69 g/mol
LogP4.01
Rot. Bonds15

About (2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol

(2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (PubChem CID 10393192) has the molecular formula C28H40O10S and a molecular weight of 568.69 g/mol. Its IUPAC name is (2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
PubChem CID10393192
Molecular FormulaC28H40O10S
Molecular Weight568.69 g/mol
Exact Mass568.23
IUPAC Name(2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
SMILESCCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@H](C)O
InChIInChI=1S/C28H40O10S/c1-6-11-37-28-25(36-12-7-10-29)15-20(16-26(28)39(31,32)17-18(2)30)22-9-8-21(38-22)19-13-23(33-3)27(35-5)24(14-19)34-4/h13-16,18,21-22,29-30H,6-12,17H2,1-5H3/t18-,21-,22-/m0/s1
InChIKeySAUMPSGNCPXSHS-NYVOZVTQSA-N
XLogP4.01
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The IUPAC name of (2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol (CID 10393192) is (2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol.
What is the SMILES notation for (2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The canonical SMILES for (2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is CCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@H](C)O.
What is the InChIKey of (2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
The InChIKey is SAUMPSGNCPXSHS-NYVOZVTQSA-N. The full InChI is InChI=1S/C28H40O10S/c1-6-11-37-28-25(36-12-7-10-29)15-20(16-26(28)39(31,32)17-18(2)30)22-9-8-21(38-22)19-13-23(33-3)27(35-5)24(14-19)34-4/h13-16,18,21-22,29-30H,6-12,17H2,1-5H3/t18-,21-,22-/m0/s1.
What are the key properties of (2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol?
(2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol has a molecular weight of 568.69 g/mol, XLogP of 4.01, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 10393192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).