(4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one

C17H20O7 — CID 101159608

IUPAC(4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one
SMILESCO[C@@]1(C)OC(=O)[C@@H]([C@@H]2CC(=O)Oc3ccccc32)O[C@]1(C)OC
InChIInChI=1S/C17H20O7/c1-16(20-3)17(2,21-4)24-15(19)14(23-16)11-9-13(18)22-12-8-6-5-7-10(11)12/h5-8,11,14H,9H2,1-4H3/t11-,14-,16+,17+/m1/s1
InChIKeyMEERPWNFPVGWGV-OFIKQIQMSA-N
MW336.34 g/mol
LogP1.75
Rot. Bonds3

About (4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one

(4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one (PubChem CID 101159608) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is (4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one
PubChem CID101159608
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name(4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one
SMILESCO[C@@]1(C)OC(=O)[C@@H]([C@@H]2CC(=O)Oc3ccccc32)O[C@]1(C)OC
InChIInChI=1S/C17H20O7/c1-16(20-3)17(2,21-4)24-15(19)14(23-16)11-9-13(18)22-12-8-6-5-7-10(11)12/h5-8,11,14H,9H2,1-4H3/t11-,14-,16+,17+/m1/s1
InChIKeyMEERPWNFPVGWGV-OFIKQIQMSA-N
XLogP1.75
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one
CID 11551760
(10aR)-8,9-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-6-one
CID 134847630
(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one
CID 71415044
(3S,5R,6R)-3-[(3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-2-oxooxan-4-yl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11661174
methyl 4-oxo-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene-2-carboxylate
CID 102261064
(6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione
CID 11896490
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 101088863
4-diethoxyphosphoryl-3,4-dihydrochromen-2-one
CID 11150288
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane
CID 145124096
(2S,4S)-2,4-dimethoxy-2-methyl-3,4-dihydrochromene
CID 101362429
7-methyl-4-(7-methyl-2-oxo-3,4-dihydrochromen-4-yl)-3,4-dihydrochromen-2-one
CID 122394788
methyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 98118641

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one?
The IUPAC name of (4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one (CID 101159608) is (4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one?
The canonical SMILES for (4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one is CO[C@@]1(C)OC(=O)[C@@H]([C@@H]2CC(=O)Oc3ccccc32)O[C@]1(C)OC.
What is the InChIKey of (4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one?
The InChIKey is MEERPWNFPVGWGV-OFIKQIQMSA-N. The full InChI is InChI=1S/C17H20O7/c1-16(20-3)17(2,21-4)24-15(19)14(23-16)11-9-13(18)22-12-8-6-5-7-10(11)12/h5-8,11,14H,9H2,1-4H3/t11-,14-,16+,17+/m1/s1.
What are the key properties of (4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one?
(4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one has a molecular weight of 336.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2R,5S,6S)-5,6-dimethoxy-5,6-dimethyl-3-oxo-1,4-dioxan-2-yl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 101159608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).