(2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid

C52H68N2O13 — CID 160992250

IUPAC(2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid
SMILESCC.CC.CC.CC.C[C@H]1Cc2ccccc2O[C@@H]1C.C[C@H]1Oc2ccccc2C(=O)[C@@H]1C.NC(=O)[C@H]1C(=O)c2ccccc2O[C@@H]1C(N)=O.O=C(O)[C@H]1C(=O)c2ccccc2O[C@@H]1C(=O)O
InChIInChI=1S/C11H10N2O4.C11H8O6.C11H12O2.C11H14O.4C2H6/c12-10(15)7-8(14)5-3-1-2-4-6(5)17-9(7)11(13)16;12-8-5-3-1-2-4-6(5)17-9(11(15)16)7(8)10(13)14;1-7-8(2)13-10-6-4-3-5-9(10)11(7)12;1-8-7-10-5-3-4-6-11(10)12-9(8)2;4*1-2/h1-4,7,9H,(H2,12,15)(H2,13,16);1-4,7,9H,(H,13,14)(H,15,16);3-8H,1-2H3;3-6,8-9H,7H2,1-2H3;4*1-2H3/t2*7-,9-;7-,8-;8-,9+;;;;/m0010..../s1
InChIKeyTUUBGCNZORFAQK-VUDBHRTMSA-N
MW929.12 g/mol
LogP8.67
Rot. Bonds4

About (2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid

(2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid (PubChem CID 160992250) has the molecular formula C52H68N2O13 and a molecular weight of 929.12 g/mol. Its IUPAC name is (2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid
PubChem CID160992250
Molecular FormulaC52H68N2O13
Molecular Weight929.12 g/mol
Exact Mass928.47
IUPAC Name(2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid
SMILESCC.CC.CC.CC.C[C@H]1Cc2ccccc2O[C@@H]1C.C[C@H]1Oc2ccccc2C(=O)[C@@H]1C.NC(=O)[C@H]1C(=O)c2ccccc2O[C@@H]1C(N)=O.O=C(O)[C@H]1C(=O)c2ccccc2O[C@@H]1C(=O)O
InChIInChI=1S/C11H10N2O4.C11H8O6.C11H12O2.C11H14O.4C2H6/c12-10(15)7-8(14)5-3-1-2-4-6(5)17-9(7)11(13)16;12-8-5-3-1-2-4-6(5)17-9(11(15)16)7(8)10(13)14;1-7-8(2)13-10-6-4-3-5-9(10)11(7)12;1-8-7-10-5-3-4-6-11(10)12-9(8)2;4*1-2/h1-4,7,9H,(H2,12,15)(H2,13,16);1-4,7,9H,(H,13,14)(H,15,16);3-8H,1-2H3;3-6,8-9H,7H2,1-2H3;4*1-2H3/t2*7-,9-;7-,8-;8-,9+;;;;/m0010..../s1
InChIKeyTUUBGCNZORFAQK-VUDBHRTMSA-N
XLogP8.67
TPSA248.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.12
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid with MolForge

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Related Compounds

(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392607
(2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;ethane
CID 90989077
3-benzoyl-2-methyl-2,3-dihydrochromen-4-one
CID 3420665
methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
CID 14887955
methyl 3-methyl-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 135026819
(2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 10658583
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147
4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid
CID 54301153
(2R,3R)-3-methyl-2-phenyl-2,3-dihydrochromen-4-one
CID 12753183
(2S,3R)-3-methyl-N-[(2R)-oxan-2-yl]oxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 175727284
(2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 171921029
2-(4-hydroxyphenyl)-3-methyl-2,3-dihydrochromen-4-one
CID 10777318

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid?
The IUPAC name of (2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid (CID 160992250) is (2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid is CC.CC.CC.CC.C[C@H]1Cc2ccccc2O[C@@H]1C.C[C@H]1Oc2ccccc2C(=O)[C@@H]1C.NC(=O)[C@H]1C(=O)c2ccccc2O[C@@H]1C(N)=O.O=C(O)[C@H]1C(=O)c2ccccc2O[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid?
The InChIKey is TUUBGCNZORFAQK-VUDBHRTMSA-N. The full InChI is InChI=1S/C11H10N2O4.C11H8O6.C11H12O2.C11H14O.4C2H6/c12-10(15)7-8(14)5-3-1-2-4-6(5)17-9(7)11(13)16;12-8-5-3-1-2-4-6(5)17-9(11(15)16)7(8)10(13)14;1-7-8(2)13-10-6-4-3-5-9(10)11(7)12;1-8-7-10-5-3-4-6-11(10)12-9(8)2;4*1-2/h1-4,7,9H,(H2,12,15)(H2,13,16);1-4,7,9H,(H,13,14)(H,15,16);3-8H,1-2H3;3-6,8-9H,7H2,1-2H3;4*1-2H3/t2*7-,9-;7-,8-;8-,9+;;;;/m0010..../s1.
What are the key properties of (2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid?
(2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid has a molecular weight of 929.12 g/mol, XLogP of 8.67, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dimethyl-3,4-dihydro-2H-chromene;(2R,3R)-2,3-dimethyl-2,3-dihydrochromen-4-one;ethane;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxamide;(2S,3R)-4-oxo-2,3-dihydrochromene-2,3-dicarboxylic acid is sourced from PubChem (CID 160992250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).