prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate

C28H33NO10S — CID 6670053

IUPACprop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2ccc(C(=O)OC)cc2)C[C@H](OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
InChIInChI=1S/C28H33NO10S/c1-4-16-38-28(32)25-18-22(20-5-7-21(8-6-20)27(31)36-3)19-26(39-25)37-17-14-29(13-15-30)40(33,34)24-11-9-23(35-2)10-12-24/h4-12,18,22,26,30H,1,13-17,19H2,2-3H3/t22-,26+/m0/s1
InChIKeyZVZGPOZJASYPOX-BKMJKUGQSA-N
MW575.64 g/mol
LogP2.62
Rot. Bonds14

About prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 6670053) has the molecular formula C28H33NO10S and a molecular weight of 575.64 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID6670053
Molecular FormulaC28H33NO10S
Molecular Weight575.64 g/mol
Exact Mass575.18
IUPAC Nameprop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2ccc(C(=O)OC)cc2)C[C@H](OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
InChIInChI=1S/C28H33NO10S/c1-4-16-38-28(32)25-18-22(20-5-7-21(8-6-20)27(31)36-3)19-26(39-25)37-17-14-29(13-15-30)40(33,34)24-11-9-23(35-2)10-12-24/h4-12,18,22,26,30H,1,13-17,19H2,2-3H3/t22-,26+/m0/s1
InChIKeyZVZGPOZJASYPOX-BKMJKUGQSA-N
XLogP2.62
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 6670053) is prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@H](c2ccc(C(=O)OC)cc2)C[C@H](OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1.
What is the InChIKey of prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is ZVZGPOZJASYPOX-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H33NO10S/c1-4-16-38-28(32)25-18-22(20-5-7-21(8-6-20)27(31)36-3)19-26(39-25)37-17-14-29(13-15-30)40(33,34)24-11-9-23(35-2)10-12-24/h4-12,18,22,26,30H,1,13-17,19H2,2-3H3/t22-,26+/m0/s1.
What are the key properties of prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 575.64 g/mol, XLogP of 2.62, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 6670053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).