3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal

C32H38O9S — CID 19899140

IUPAC3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal
SMILESCCCOc1c(OCc2ccccc2)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCC=O
InChIInChI=1S/C32H38O9S/c1-5-15-39-32-29(40-21-22-10-7-6-8-11-22)19-24(20-30(32)42(34,35)16-9-14-33)26-13-12-25(41-26)23-17-27(36-2)31(38-4)28(18-23)37-3/h6-8,10-11,14,17-20,25-26H,5,9,12-13,15-16,21H2,1-4H3
InChIKeyKJBFRECCQDGHLI-UHFFFAOYSA-N
MW598.71 g/mol
LogP6.04
Rot. Bonds15

About 3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal

3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal (PubChem CID 19899140) has the molecular formula C32H38O9S and a molecular weight of 598.71 g/mol. Its IUPAC name is 3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal.

Molecular Properties

Compound Name3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal
PubChem CID19899140
Molecular FormulaC32H38O9S
Molecular Weight598.71 g/mol
Exact Mass598.22
IUPAC Name3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal
SMILESCCCOc1c(OCc2ccccc2)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCC=O
InChIInChI=1S/C32H38O9S/c1-5-15-39-32-29(40-21-22-10-7-6-8-11-22)19-24(20-30(32)42(34,35)16-9-14-33)26-13-12-25(41-26)23-17-27(36-2)31(38-4)28(18-23)37-3/h6-8,10-11,14,17-20,25-26H,5,9,12-13,15-16,21H2,1-4H3
InChIKeyKJBFRECCQDGHLI-UHFFFAOYSA-N
XLogP6.04
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal?
The IUPAC name of 3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal (CID 19899140) is 3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal.
What is the SMILES notation for 3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal?
The canonical SMILES for 3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal is CCCOc1c(OCc2ccccc2)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCC=O.
What is the InChIKey of 3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal?
The InChIKey is KJBFRECCQDGHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O9S/c1-5-15-39-32-29(40-21-22-10-7-6-8-11-22)19-24(20-30(32)42(34,35)16-9-14-33)26-13-12-25(41-26)23-17-27(36-2)31(38-4)28(18-23)37-3/h6-8,10-11,14,17-20,25-26H,5,9,12-13,15-16,21H2,1-4H3.
What are the key properties of 3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal?
3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal has a molecular weight of 598.71 g/mol, XLogP of 6.04, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenylmethoxy-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropanal is sourced from PubChem (CID 19899140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).