(3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one

C18H20O4 — CID 45137417

IUPAC(3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one
SMILESC=C(C)CO[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C18H20O4/c1-11(2)10-20-16-8-13-7-12-5-6-17(19)21-14(12)9-15(13)22-18(16,3)4/h5-7,9,16H,1,8,10H2,2-4H3/t16-/m1/s1
InChIKeyQWADDCGBTBCVTM-MRXNPFEDSA-N
MW300.35 g/mol
LogP3.47
Rot. Bonds3

About (3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one

(3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one (PubChem CID 45137417) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one.

Molecular Properties

Compound Name(3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one
PubChem CID45137417
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one
SMILESC=C(C)CO[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C18H20O4/c1-11(2)10-20-16-8-13-7-12-5-6-17(19)21-14(12)9-15(13)22-18(16,3)4/h5-7,9,16H,1,8,10H2,2-4H3/t16-/m1/s1
InChIKeyQWADDCGBTBCVTM-MRXNPFEDSA-N
XLogP3.47
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 24864690
(3S)-3-[3-(4-methoxyphenyl)propoxy]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 46219067
(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 1150962
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate
CID 72786169
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) N-cyclopentylcarbamate
CID 175795319
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate
CID 50905352
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate
CID 53491952
[(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
[(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
[(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
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate
CID 142698602
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 50908346

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one?
The IUPAC name of (3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one (CID 45137417) is (3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one.
What is the SMILES notation for (3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one?
The canonical SMILES for (3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one is C=C(C)CO[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C.
What is the InChIKey of (3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one?
The InChIKey is QWADDCGBTBCVTM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20O4/c1-11(2)10-20-16-8-13-7-12-5-6-17(19)21-14(12)9-15(13)22-18(16,3)4/h5-7,9,16H,1,8,10H2,2-4H3/t16-/m1/s1.
What are the key properties of (3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one?
(3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one has a molecular weight of 300.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one is sourced from PubChem (CID 45137417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).