(2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid

C12H12O5 — CID 163497632

IUPAC(2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1OC1(CO2)C[C@@H]1O
InChIInChI=1S/C12H12O5/c1-6-7(11(14)15)2-3-8-10(6)17-12(5-16-8)4-9(12)13/h2-3,9,13H,4-5H2,1H3,(H,14,15)/t9-,12?/m0/s1
InChIKeyCSBCJADYAXPAGQ-QHGLUPRGSA-N
MW236.22 g/mol
LogP0.97
Rot. Bonds1

About (2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid

(2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid (PubChem CID 163497632) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid.

Molecular Properties

Compound Name(2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid
PubChem CID163497632
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1OC1(CO2)C[C@@H]1O
InChIInChI=1S/C12H12O5/c1-6-7(11(14)15)2-3-8-10(6)17-12(5-16-8)4-9(12)13/h2-3,9,13H,4-5H2,1H3,(H,14,15)/t9-,12?/m0/s1
InChIKeyCSBCJADYAXPAGQ-QHGLUPRGSA-N
XLogP0.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-5-methyl-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 170900351
2,3-dimethylterephthalic acid
CID 158313107
bis(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methanone
CID 154169130
(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 157404479
(4S)-4-amino-8-methyl-3,4-dihydro-2H-chromene-7-carboxylic acid
CID 171252203
(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 26600774
(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 59016595
2-amino-1-(4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 84674987
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
3,3-dimethyl-2H-1-benzofuran-4-carboxylic acid
CID 154339711
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374

Frequently Asked Questions

What is the IUPAC name of (2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid?
The IUPAC name of (2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid (CID 163497632) is (2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid.
What is the SMILES notation for (2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid?
The canonical SMILES for (2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid is Cc1c(C(=O)O)ccc2c1OC1(CO2)C[C@@H]1O.
What is the InChIKey of (2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid?
The InChIKey is CSBCJADYAXPAGQ-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H12O5/c1-6-7(11(14)15)2-3-8-10(6)17-12(5-16-8)4-9(12)13/h2-3,9,13H,4-5H2,1H3,(H,14,15)/t9-,12?/m0/s1.
What are the key properties of (2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid?
(2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-2'-hydroxy-5-methylspiro[2H-1,4-benzodioxine-3,1'-cyclopropane]-6-carboxylic acid is sourced from PubChem (CID 163497632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).