(3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide

C20H19NO8 — CID 99994131

IUPAC(3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide
SMILESCOCc1cc(=O)c(O)c([C@@H](CC(N)=O)c2coc3ccc(OC)cc3c2=O)o1
InChIInChI=1S/C20H19NO8/c1-26-8-11-6-15(22)19(25)20(29-11)12(7-17(21)23)14-9-28-16-4-3-10(27-2)5-13(16)18(14)24/h3-6,9,12,25H,7-8H2,1-2H3,(H2,21,23)/t12-/m0/s1
InChIKeyHNEAAIFIHISKTG-LBPRGKRZSA-N
MW401.37 g/mol
LogP1.61
Rot. Bonds7

About (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide

(3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide (PubChem CID 99994131) has the molecular formula C20H19NO8 and a molecular weight of 401.37 g/mol. Its IUPAC name is (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide
PubChem CID99994131
Molecular FormulaC20H19NO8
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name(3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide
SMILESCOCc1cc(=O)c(O)c([C@@H](CC(N)=O)c2coc3ccc(OC)cc3c2=O)o1
InChIInChI=1S/C20H19NO8/c1-26-8-11-6-15(22)19(25)20(29-11)12(7-17(21)23)14-9-28-16-4-3-10(27-2)5-13(16)18(14)24/h3-6,9,12,25H,7-8H2,1-2H3,(H2,21,23)/t12-/m0/s1
InChIKeyHNEAAIFIHISKTG-LBPRGKRZSA-N
XLogP1.61
TPSA142.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 71827297
(3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide
CID 124879047
3-[(1R)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-morpholin-4-yl-3-oxopropyl]-6-methoxychromen-4-one
CID 97488074
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 97425350
3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide
CID 91637940
methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 124939003
3-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one
CID 91638323
3-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one
CID 99997040
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 91637148
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 91636507
(3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide
CID 99990847
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97424030

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide?
The IUPAC name of (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide (CID 99994131) is (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide.
What is the SMILES notation for (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide?
The canonical SMILES for (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide is COCc1cc(=O)c(O)c([C@@H](CC(N)=O)c2coc3ccc(OC)cc3c2=O)o1.
What is the InChIKey of (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide?
The InChIKey is HNEAAIFIHISKTG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19NO8/c1-26-8-11-6-15(22)19(25)20(29-11)12(7-17(21)23)14-9-28-16-4-3-10(27-2)5-13(16)18(14)24/h3-6,9,12,25H,7-8H2,1-2H3,(H2,21,23)/t12-/m0/s1.
What are the key properties of (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide?
(3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide has a molecular weight of 401.37 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide is sourced from PubChem (CID 99994131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).