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

C29H31NO10S — CID 6670124

IUPACprop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
InChIInChI=1S/C29H31NO10S/c1-3-15-38-29(33)26-17-20(24-19-39-25-7-5-4-6-23(25)28(24)32)18-27(40-26)37-16-13-30(12-14-31)41(34,35)22-10-8-21(36-2)9-11-22/h3-11,17,19-20,27,31H,1,12-16,18H2,2H3/t20-,27+/m0/s1
InChIKeyJYVNBQHCRGAQMZ-CCLHPLFOSA-N
MW585.63 g/mol
LogP2.94
Rot. Bonds13

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

prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 6670124) has the molecular formula C29H31NO10S and a molecular weight of 585.63 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-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-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID6670124
Molecular FormulaC29H31NO10S
Molecular Weight585.63 g/mol
Exact Mass585.17
IUPAC Nameprop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
InChIInChI=1S/C29H31NO10S/c1-3-15-38-29(33)26-17-20(24-19-39-25-7-5-4-6-23(25)28(24)32)18-27(40-26)37-16-13-30(12-14-31)41(34,35)22-10-8-21(36-2)9-11-22/h3-11,17,19-20,27,31H,1,12-16,18H2,2H3/t20-,27+/m0/s1
InChIKeyJYVNBQHCRGAQMZ-CCLHPLFOSA-N
XLogP2.94
TPSA141.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 52.94
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-oxochromen-3-yl)-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-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 6670124) is prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-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-oxochromen-3-yl)-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-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@H](c2coc3ccccc3c2=O)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-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is JYVNBQHCRGAQMZ-CCLHPLFOSA-N. The full InChI is InChI=1S/C29H31NO10S/c1-3-15-38-29(33)26-17-20(24-19-39-25-7-5-4-6-23(25)28(24)32)18-27(40-26)37-16-13-30(12-14-31)41(34,35)22-10-8-21(36-2)9-11-22/h3-11,17,19-20,27,31H,1,12-16,18H2,2H3/t20-,27+/m0/s1.
What are the key properties of prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 585.63 g/mol, XLogP of 2.94, 13 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-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 6670124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).