methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate

C12H12O6 — CID 139585207

IUPACmethyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1[C@H](O)[C@@H](C)OC2=O
InChIInChI=1S/C12H12O6/c1-5-10(14)8-6(11(15)17-2)3-4-7(13)9(8)12(16)18-5/h3-5,10,13-14H,1-2H3/t5-,10-/m1/s1
InChIKeyOIKSASBCRUAAKC-GPXNAGAYSA-N
MW252.22 g/mol
LogP0.77
Rot. Bonds1

About methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate

methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate (PubChem CID 139585207) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate
PubChem CID139585207
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Namemethyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1[C@H](O)[C@@H](C)OC2=O
InChIInChI=1S/C12H12O6/c1-5-10(14)8-6(11(15)17-2)3-4-7(13)9(8)12(16)18-5/h3-5,10,13-14H,1-2H3/t5-,10-/m1/s1
InChIKeyOIKSASBCRUAAKC-GPXNAGAYSA-N
XLogP0.77
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 101415408
4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 133052579
methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate
CID 90801608
methyl 7-hydroxy-8-(2-hydroxy-8-methoxycarbonylnaphthalen-1-yl)naphthalene-1-carboxylate
CID 139815769
(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 93061334
methyl 4-hydroxynaphthalene-1-carboxylate
CID 22171384
dimethyl 4-hydroxyazulene-1,3-dicarboxylate
CID 10682741
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-phosphanylbenzoate
CID 156736008
methyl (2S,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905953

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate?
The IUPAC name of methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate (CID 139585207) is methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate?
The canonical SMILES for methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate is COC(=O)c1ccc(O)c2c1[C@H](O)[C@@H](C)OC2=O.
What is the InChIKey of methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate?
The InChIKey is OIKSASBCRUAAKC-GPXNAGAYSA-N. The full InChI is InChI=1S/C12H12O6/c1-5-10(14)8-6(11(15)17-2)3-4-7(13)9(8)12(16)18-5/h3-5,10,13-14H,1-2H3/t5-,10-/m1/s1.
What are the key properties of methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate?
methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate has a molecular weight of 252.22 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate is sourced from PubChem (CID 139585207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).