[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate

C22H25NO6 — CID 139472566

IUPAC[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate
SMILESC/C=C(/C=C/NC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C)OCC
InChIInChI=1S/C22H25NO6/c1-5-16(26-6-2)9-10-23-21(25)28-19-12-15-11-14-7-8-20(24)27-17(14)13-18(15)29-22(19,3)4/h5,7-11,13,19H,6,12H2,1-4H3,(H,23,25)/b10-9+,16-5-/t19-/m1/s1
InChIKeyYGYUUYYWHUELCF-KBLBQYDWSA-N
MW399.44 g/mol
LogP4.06
Rot. Bonds5

About [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate

[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate (PubChem CID 139472566) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate.

Molecular Properties

Compound Name[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate
PubChem CID139472566
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate
SMILESC/C=C(/C=C/NC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C)OCC
InChIInChI=1S/C22H25NO6/c1-5-16(26-6-2)9-10-23-21(25)28-19-12-15-11-14-7-8-20(24)27-17(14)13-18(15)29-22(19,3)4/h5,7-11,13,19H,6,12H2,1-4H3,(H,23,25)/b10-9+,16-5-/t19-/m1/s1
InChIKeyYGYUUYYWHUELCF-KBLBQYDWSA-N
XLogP4.06
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate with MolForge

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Related Compounds

[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 157229454
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 24864690
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) N-cyclopentylcarbamate
CID 175795319
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate
CID 72786169
(3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 45137417
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 50908346
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate
CID 142698592
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate
CID 50905352
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate
CID 142698602
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-(2-methoxyphenyl)prop-2-enoate
CID 142692170
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate
CID 142698588
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 89299007

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate?
The IUPAC name of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate (CID 139472566) is [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate.
What is the SMILES notation for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate?
The canonical SMILES for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate is C/C=C(/C=C/NC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C)OCC.
What is the InChIKey of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate?
The InChIKey is YGYUUYYWHUELCF-KBLBQYDWSA-N. The full InChI is InChI=1S/C22H25NO6/c1-5-16(26-6-2)9-10-23-21(25)28-19-12-15-11-14-7-8-20(24)27-17(14)13-18(15)29-22(19,3)4/h5,7-11,13,19H,6,12H2,1-4H3,(H,23,25)/b10-9+,16-5-/t19-/m1/s1.
What are the key properties of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate?
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate has a molecular weight of 399.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(1E,3Z)-3-ethoxypenta-1,3-dienyl]carbamate is sourced from PubChem (CID 139472566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).