ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

C20H19NO9 — CID 26435442

IUPACethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C20H19NO9/c1-3-26-20(24)15-14(9-4-12(25-2)17-13(5-9)27-8-28-17)18-16(30-19(15)21)11(23)6-10(7-22)29-18/h4-6,14,22H,3,7-8,21H2,1-2H3/t14-/m0/s1
InChIKeyMYYQTTDARBXBSI-AWEZNQCLSA-N
MW417.37 g/mol
LogP1.13
Rot. Bonds5

About ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (PubChem CID 26435442) has the molecular formula C20H19NO9 and a molecular weight of 417.37 g/mol. Its IUPAC name is ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
PubChem CID26435442
Molecular FormulaC20H19NO9
Molecular Weight417.37 g/mol
Exact Mass417.11
IUPAC Nameethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C20H19NO9/c1-3-26-20(24)15-14(9-4-12(25-2)17-13(5-9)27-8-28-17)18-16(30-19(15)21)11(23)6-10(7-22)29-18/h4-6,14,22H,3,7-8,21H2,1-2H3/t14-/m0/s1
InChIKeyMYYQTTDARBXBSI-AWEZNQCLSA-N
XLogP1.13
TPSA139.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 98155512
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 42583874
ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 51929900
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 3653015
(4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1089665
methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 7357224
2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 40810284
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 170838445
ethyl (3R)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 171245150
methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 4915712

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (CID 26435442) is ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The InChIKey is MYYQTTDARBXBSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19NO9/c1-3-26-20(24)15-14(9-4-12(25-2)17-13(5-9)27-8-28-17)18-16(30-19(15)21)11(23)6-10(7-22)29-18/h4-6,14,22H,3,7-8,21H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate has a molecular weight of 417.37 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 26435442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).