1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one

C32H45NO10S — CID 10032022

IUPAC1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
SMILESCCCOc1c(OCCCN2CCOCC2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C32H45NO10S/c1-6-13-42-32-29(41-14-7-10-33-11-15-40-16-12-33)19-24(20-30(32)44(35,36)21-22(2)34)26-9-8-25(43-26)23-17-27(37-3)31(39-5)28(18-23)38-4/h17-20,25-26H,6-16,21H2,1-5H3/t25-,26-/m0/s1
InChIKeyMFCFEIVKZWBJRD-UIOOFZCWSA-N
MW635.78 g/mol
LogP4.56
Rot. Bonds16

About 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one

1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (PubChem CID 10032022) has the molecular formula C32H45NO10S and a molecular weight of 635.78 g/mol. Its IUPAC name is 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
PubChem CID10032022
Molecular FormulaC32H45NO10S
Molecular Weight635.78 g/mol
Exact Mass635.28
IUPAC Name1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
SMILESCCCOc1c(OCCCN2CCOCC2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIInChI=1S/C32H45NO10S/c1-6-13-42-32-29(41-14-7-10-33-11-15-40-16-12-33)19-24(20-30(32)44(35,36)21-22(2)34)26-9-8-25(43-26)23-17-27(37-3)31(39-5)28(18-23)38-4/h17-20,25-26H,6-16,21H2,1-5H3/t25-,26-/m0/s1
InChIKeyMFCFEIVKZWBJRD-UIOOFZCWSA-N
XLogP4.56
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.78
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The IUPAC name of 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (CID 10032022) is 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one.
What is the SMILES notation for 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The canonical SMILES for 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is CCCOc1c(OCCCN2CCOCC2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.
What is the InChIKey of 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
The InChIKey is MFCFEIVKZWBJRD-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H45NO10S/c1-6-13-42-32-29(41-14-7-10-33-11-15-40-16-12-33)19-24(20-30(32)44(35,36)21-22(2)34)26-9-8-25(43-26)23-17-27(37-3)31(39-5)28(18-23)38-4/h17-20,25-26H,6-16,21H2,1-5H3/t25-,26-/m0/s1.
What are the key properties of 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?
1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one has a molecular weight of 635.78 g/mol, XLogP of 4.56, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-morpholin-4-ylpropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is sourced from PubChem (CID 10032022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).