methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate

C18H23NO8 — CID 123888481

IUPACmethyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)NC2C(OC)OC(CO)C(O)C2O)cc1
InChIInChI=1S/C18H23NO8/c1-25-17(24)11-6-3-10(4-7-11)5-8-13(21)19-14-16(23)15(22)12(9-20)27-18(14)26-2/h3-8,12,14-16,18,20,22-23H,9H2,1-2H3,(H,19,21)
InChIKeyPSQQFFSDFISSOX-UHFFFAOYSA-N
MW381.38 g/mol
LogP-0.94
Rot. Bonds6

About methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 123888481) has the molecular formula C18H23NO8 and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate
PubChem CID123888481
Molecular FormulaC18H23NO8
Molecular Weight381.38 g/mol
Exact Mass381.14
IUPAC Namemethyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)NC2C(OC)OC(CO)C(O)C2O)cc1
InChIInChI=1S/C18H23NO8/c1-25-17(24)11-6-3-10(4-7-11)5-8-13(21)19-14-16(23)15(22)12(9-20)27-18(14)26-2/h3-8,12,14-16,18,20,22-23H,9H2,1-2H3,(H,19,21)
InChIKeyPSQQFFSDFISSOX-UHFFFAOYSA-N
XLogP-0.94
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 123260350
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 175751468
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide
CID 124771193
N-[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]benzamide
CID 102009264
methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 129368922
methyl 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 102536800
(E)-3-(3,4-dichlorophenyl)-N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 67974534
methyl (E)-3-[4-[(2S,3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 124839962
methyl (E)-3-[4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 124839960

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate (CID 123888481) is methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)NC2C(OC)OC(CO)C(O)C2O)cc1.
What is the InChIKey of methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is PSQQFFSDFISSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO8/c1-25-17(24)11-6-3-10(4-7-11)5-8-13(21)19-14-16(23)15(22)12(9-20)27-18(14)26-2/h3-8,12,14-16,18,20,22-23H,9H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 381.38 g/mol, XLogP of -0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 123888481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).