1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate

C30H42N2O10 — CID 58418361

IUPAC1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate
SMILESCC/C=C\CC(=O)NCCC(NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC(CO)CO
InChIInChI=1S/C30H42N2O10/c1-5-6-7-8-24(35)31-14-13-23(29(38)42-20(15-33)16-34)32-25(36)12-10-18(2)9-11-21-27(37)26-22(17-41-30(26)39)19(3)28(21)40-4/h6-7,9,20,23,33-34,37H,5,8,10-17H2,1-4H3,(H,31,35)(H,32,36)/b7-6-,18-9+
InChIKeyVJSZEFNXSSQDBO-UHBAWZBPSA-N
MW590.67 g/mol
LogP1.89
Rot. Bonds17

About 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate

1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate (PubChem CID 58418361) has the molecular formula C30H42N2O10 and a molecular weight of 590.67 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate
PubChem CID58418361
Molecular FormulaC30H42N2O10
Molecular Weight590.67 g/mol
Exact Mass590.28
IUPAC Name1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate
SMILESCC/C=C\CC(=O)NCCC(NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC(CO)CO
InChIInChI=1S/C30H42N2O10/c1-5-6-7-8-24(35)31-14-13-23(29(38)42-20(15-33)16-34)32-25(36)12-10-18(2)9-11-21-27(37)26-22(17-41-30(26)39)19(3)28(21)40-4/h6-7,9,20,23,33-34,37H,5,8,10-17H2,1-4H3,(H,31,35)(H,32,36)/b7-6-,18-9+
InChIKeyVJSZEFNXSSQDBO-UHBAWZBPSA-N
XLogP1.89
TPSA180.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 51.89
H-Bond Donors ≤ 55
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 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate (CID 58418361) is 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate is CC/C=C\CC(=O)NCCC(NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate?
The InChIKey is VJSZEFNXSSQDBO-UHBAWZBPSA-N. The full InChI is InChI=1S/C30H42N2O10/c1-5-6-7-8-24(35)31-14-13-23(29(38)42-20(15-33)16-34)32-25(36)12-10-18(2)9-11-21-27(37)26-22(17-41-30(26)39)19(3)28(21)40-4/h6-7,9,20,23,33-34,37H,5,8,10-17H2,1-4H3,(H,31,35)(H,32,36)/b7-6-,18-9+.
What are the key properties of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate?
1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate has a molecular weight of 590.67 g/mol, XLogP of 1.89, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoate is sourced from PubChem (CID 58418361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).