(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one

C31H31NO6 — CID 86302487

IUPAC(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one
SMILESCOc1cc(OC)c2ccc(=O)oc2c1/C=C/[C@@]1(C)C[C@@H](C=C(C)C)c2c(c3ccccc3n(C)c2=O)O1
InChIInChI=1S/C31H31NO6/c1-18(2)15-19-17-31(3,38-29-20-9-7-8-10-23(20)32(4)30(34)27(19)29)14-13-22-25(36-6)16-24(35-5)21-11-12-26(33)37-28(21)22/h7-16,19H,17H2,1-6H3/b14-13+/t19-,31+/m1/s1
InChIKeyIOVBMEHJQSKXAU-CSLHTZHMSA-N
MW513.59 g/mol
LogP5.97
Rot. Bonds5

About (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one

(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one (PubChem CID 86302487) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one.

Molecular Properties

Compound Name(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one
PubChem CID86302487
Molecular FormulaC31H31NO6
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Name(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one
SMILESCOc1cc(OC)c2ccc(=O)oc2c1/C=C/[C@@]1(C)C[C@@H](C=C(C)C)c2c(c3ccccc3n(C)c2=O)O1
InChIInChI=1S/C31H31NO6/c1-18(2)15-19-17-31(3,38-29-20-9-7-8-10-23(20)32(4)30(34)27(19)29)14-13-22-25(36-6)16-24(35-5)21-11-12-26(33)37-28(21)22/h7-16,19H,17H2,1-6H3/b14-13+/t19-,31+/m1/s1
InChIKeyIOVBMEHJQSKXAU-CSLHTZHMSA-N
XLogP5.97
TPSA79.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

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Bns-22
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(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-6-methyl-4-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyrano[3,2-c]quinolin-5-one
CID 90655368
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1-[1-(4-Benzyloxy-2-methoxy-benzoyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
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CID 42618024
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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one?
The IUPAC name of (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one (CID 86302487) is (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one.
What is the SMILES notation for (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one?
The canonical SMILES for (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one is COc1cc(OC)c2ccc(=O)oc2c1/C=C/[C@@]1(C)C[C@@H](C=C(C)C)c2c(c3ccccc3n(C)c2=O)O1.
What is the InChIKey of (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one?
The InChIKey is IOVBMEHJQSKXAU-CSLHTZHMSA-N. The full InChI is InChI=1S/C31H31NO6/c1-18(2)15-19-17-31(3,38-29-20-9-7-8-10-23(20)32(4)30(34)27(19)29)14-13-22-25(36-6)16-24(35-5)21-11-12-26(33)37-28(21)22/h7-16,19H,17H2,1-6H3/b14-13+/t19-,31+/m1/s1.
What are the key properties of (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one?
(2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one has a molecular weight of 513.59 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one is sourced from PubChem (CID 86302487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).