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

C20H21NO9 — CID 59513399

IUPACN-[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
SMILESCO[C@@H]1C2OC(=O)OC2C(Oc2ccc3cc(NC(C)=O)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C20H21NO9/c1-9(22)21-12-7-10-5-6-11(8-13(10)27-17(12)23)26-18-15-14(28-19(24)29-15)16(25-4)20(2,3)30-18/h5-8,14-16,18H,1-4H3,(H,21,22)/t14?,15?,16-,18?/m1/s1
InChIKeyUWMHXNRBOXSGAZ-LMBQMVEXSA-N
MW419.39 g/mol
LogP2.18
Rot. Bonds4

About 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

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 (PubChem CID 59513399) has the molecular formula C20H21NO9 and a molecular weight of 419.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59513399
Molecular FormulaC20H21NO9
Molecular Weight419.39 g/mol
Exact Mass419.12
IUPAC NameN-[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
SMILESCO[C@@H]1C2OC(=O)OC2C(Oc2ccc3cc(NC(C)=O)c(=O)oc3c2)OC1(C)C
InChIInChI=1S/C20H21NO9/c1-9(22)21-12-7-10-5-6-11(8-13(10)27-17(12)23)26-18-15-14(28-19(24)29-15)16(25-4)20(2,3)30-18/h5-8,14-16,18H,1-4H3,(H,21,22)/t14?,15?,16-,18?/m1/s1
InChIKeyUWMHXNRBOXSGAZ-LMBQMVEXSA-N
XLogP2.18
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(2R,4S,5R)-2-(3-acetamido-2-oxochromen-7-yl)oxy-4-hydroxy-5-methoxy-6,6-dimethyloxan-3-yl] carbamate
CID 89138136
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
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
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
N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
CID 58214575
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
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-[[(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1C2OC(=O)OC2C(Oc2ccc3cc(NC(C)=O)c(=O)oc3c2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is UWMHXNRBOXSGAZ-LMBQMVEXSA-N. The full InChI is InChI=1S/C20H21NO9/c1-9(22)21-12-7-10-5-6-11(8-13(10)27-17(12)23)26-18-15-14(28-19(24)29-15)16(25-4)20(2,3)30-18/h5-8,14-16,18H,1-4H3,(H,21,22)/t14?,15?,16-,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 419.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59513399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).