7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one

C19H21NO8 — CID 59513388

IUPAC7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one
SMILESCNc1cc2ccc(OC3OC(C)(C)[C@H](OC)C4OC(=O)OC34)cc2oc1=O
InChIInChI=1S/C19H21NO8/c1-19(2)15(23-4)13-14(27-18(22)26-13)17(28-19)24-10-6-5-9-7-11(20-3)16(21)25-12(9)8-10/h5-8,13-15,17,20H,1-4H3/t13?,14?,15-,17?/m1/s1
InChIKeyHYOZFZDIKWDAIK-UKEPKTAJSA-N
MW391.38 g/mol
LogP2.27
Rot. Bonds4

About 7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one

7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one (PubChem CID 59513388) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is 7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one.

Molecular Properties

Compound Name7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one
PubChem CID59513388
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Name7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one
SMILESCNc1cc2ccc(OC3OC(C)(C)[C@H](OC)C4OC(=O)OC34)cc2oc1=O
InChIInChI=1S/C19H21NO8/c1-19(2)15(23-4)13-14(27-18(22)26-13)17(28-19)24-10-6-5-9-7-11(20-3)16(21)25-12(9)8-10/h5-8,13-15,17,20H,1-4H3/t13?,14?,15-,17?/m1/s1
InChIKeyHYOZFZDIKWDAIK-UKEPKTAJSA-N
XLogP2.27
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one with MolForge

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Related Compounds

N-[7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromen-3-yl]acetamide
CID 59513399
7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one
CID 88988276
6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]chromen-2-one
CID 11639120
ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate
CID 88590392
7-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 11705111
7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 88590395
7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 160895931
[(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate
CID 89138136
N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
CID 58214575
benzyl N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-benzyl-2-oxochromen-3-yl]carbamate
CID 25140542
N-[7-[[(4R,7R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]-3-iodo-4-methoxybenzamide
CID 88581532
benzyl N-[7-[[(3aS,4R,7R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxo-8-phenylchromen-3-yl]carbamate
CID 87265591

Frequently Asked Questions

What is the IUPAC name of 7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one?
The IUPAC name of 7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one (CID 59513388) is 7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one.
What is the SMILES notation for 7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one?
The canonical SMILES for 7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one is CNc1cc2ccc(OC3OC(C)(C)[C@H](OC)C4OC(=O)OC34)cc2oc1=O.
What is the InChIKey of 7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one?
The InChIKey is HYOZFZDIKWDAIK-UKEPKTAJSA-N. The full InChI is InChI=1S/C19H21NO8/c1-19(2)15(23-4)13-14(27-18(22)26-13)17(28-19)24-10-6-5-9-7-11(20-3)16(21)25-12(9)8-10/h5-8,13-15,17,20H,1-4H3/t13?,14?,15-,17?/m1/s1.
What are the key properties of 7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one?
7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one has a molecular weight of 391.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one is sourced from PubChem (CID 59513388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).