methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate

C18H20O7 — CID 118723066

IUPACmethyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc(OC)cc2[C@@H]1[C@H](C(C)=O)C(=O)OC
InChIInChI=1S/C18H20O7/c1-9(19)14(17(20)23-4)16-12-8-11(22-3)6-7-13(12)25-10(2)15(16)18(21)24-5/h6-8,14,16H,1-5H3/t14-,16+/m0/s1
InChIKeyHOXPOZMALZBQEB-GOEBONIOSA-N
MW348.35 g/mol
LogP2.00
Rot. Bonds5

About methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate

methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate (PubChem CID 118723066) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate
PubChem CID118723066
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Namemethyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C)Oc2ccc(OC)cc2[C@@H]1[C@H](C(C)=O)C(=O)OC
InChIInChI=1S/C18H20O7/c1-9(19)14(17(20)23-4)16-12-8-11(22-3)6-7-13(12)25-10(2)15(16)18(21)24-5/h6-8,14,16H,1-5H3/t14-,16+/m0/s1
InChIKeyHOXPOZMALZBQEB-GOEBONIOSA-N
XLogP2.00
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
methyl 2-amino-4-(2,5-dimethoxyphenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carboxylate
CID 3920920
(2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione
CID 98154354
2,6-dimethoxy-9H-xanthene-9-carboxylic acid
CID 23283018
methyl 5-methoxy-1,2-benzoxazole-3-carboxylate
CID 84820117
methyl 2-hydroxy-2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 79367554
3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
CID 86019296
methyl (2R)-2-amino-2-(4-methoxy-2-methylphenyl)acetate;hydrochloride
CID 171233443
methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate
CID 177440750
(6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one
CID 53386901
methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate
CID 15372693
9H-fluoren-9-ylmethyl acetate;2-methoxy-9-methyl-9H-xanthene
CID 91286921

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate?
The IUPAC name of methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate (CID 118723066) is methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate?
The canonical SMILES for methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate is COC(=O)C1=C(C)Oc2ccc(OC)cc2[C@@H]1[C@H](C(C)=O)C(=O)OC.
What is the InChIKey of methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate?
The InChIKey is HOXPOZMALZBQEB-GOEBONIOSA-N. The full InChI is InChI=1S/C18H20O7/c1-9(19)14(17(20)23-4)16-12-8-11(22-3)6-7-13(12)25-10(2)15(16)18(21)24-5/h6-8,14,16H,1-5H3/t14-,16+/m0/s1.
What are the key properties of methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate?
methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate has a molecular weight of 348.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-methoxy-4-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methyl-4H-chromene-3-carboxylate is sourced from PubChem (CID 118723066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).