methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate

C20H18O8 — CID 97425350

IUPACmethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
SMILESCOC(=O)C[C@H](c1oc(C)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O
InChIInChI=1S/C20H18O8/c1-10-6-15(21)19(24)20(28-10)12(8-17(22)26-3)14-9-27-16-5-4-11(25-2)7-13(16)18(14)23/h4-7,9,12,24H,8H2,1-3H3/t12-/m0/s1
InChIKeyVHLUTJBECOPYHR-LBPRGKRZSA-N
MW386.36 g/mol
LogP2.46
Rot. Bonds5

About methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate

methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate (PubChem CID 97425350) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
PubChem CID97425350
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Namemethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
SMILESCOC(=O)C[C@H](c1oc(C)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O
InChIInChI=1S/C20H18O8/c1-10-6-15(21)19(24)20(28-10)12(8-17(22)26-3)14-9-27-16-5-4-11(25-2)7-13(16)18(14)23/h4-7,9,12,24H,8H2,1-3H3/t12-/m0/s1
InChIKeyVHLUTJBECOPYHR-LBPRGKRZSA-N
XLogP2.46
TPSA116.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide
CID 99994131
methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265333
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
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 91636507
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-[(1R)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-morpholin-4-yl-3-oxopropyl]-6-methoxychromen-4-one
CID 97488074
(3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide
CID 124879047
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methylfuran-2-yl)propanoate
CID 71826302
6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid
CID 97423960
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trifluorophenyl)propanoate
CID 71706490

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The IUPAC name of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate (CID 97425350) is methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The canonical SMILES for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate is COC(=O)C[C@H](c1oc(C)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O.
What is the InChIKey of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
The InChIKey is VHLUTJBECOPYHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18O8/c1-10-6-15(21)19(24)20(28-10)12(8-17(22)26-3)14-9-27-16-5-4-11(25-2)7-13(16)18(14)23/h4-7,9,12,24H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate?
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate has a molecular weight of 386.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate is sourced from PubChem (CID 97425350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).