(2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid

C14H14O4 — CID 15274418

IUPAC(2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)[C@]12C=C[C@](C)(OO1)c1ccccc12
InChIInChI=1S/C14H14O4/c1-9(12(15)16)14-8-7-13(2,17-18-14)10-5-3-4-6-11(10)14/h3-9H,1-2H3,(H,15,16)/t9-,13-,14-/m0/s1
InChIKeyGCSGOIJCHSJYNI-HERUPUMHSA-N
MW246.26 g/mol
LogP2.35
Rot. Bonds2

About (2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid

(2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid (PubChem CID 15274418) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid
PubChem CID15274418
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)[C@]12C=C[C@](C)(OO1)c1ccccc12
InChIInChI=1S/C14H14O4/c1-9(12(15)16)14-8-7-13(2,17-18-14)10-5-3-4-6-11(10)14/h3-9H,1-2H3,(H,15,16)/t9-,13-,14-/m0/s1
InChIKeyGCSGOIJCHSJYNI-HERUPUMHSA-N
XLogP2.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid with MolForge

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Related Compounds

rel-(1R,2S)-2-Hydroxy-2-phenylcyclohexanecarboxylic acid
CID 68776
3-Hydroxy-3-phenylpentanoic acid
CID 297250
3-[8-(2-Carboxyethyl)-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid
CID 114747
3-Hydroxy-3,3-diphenylpropanoic acid
CID 226147
1-Methylnaphthalene-4-propionate endoperoxide
CID 13640687
Hydrocinnamic acid, p-cyclohexyl-beta-hydroxy-beta-isopropyl-, (+-)-
CID 64920
3-Hydroxy-2-methyl-3,3-diphenylpropanoic acid
CID 2750463
Methyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 21782621
Methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 155514376
Methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
CID 155548663
(1R,2S)-1,2-dihydroxy-1H-naphthalene-2-carboxylic acid
CID 15258009
3-Cyclohexyl-3-hydroxy-3-phenylpropanoic acid
CID 132877

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid (CID 15274418) is (2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid is C[C@@H](C(=O)O)[C@]12C=C[C@](C)(OO1)c1ccccc12.
What is the InChIKey of (2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid?
The InChIKey is GCSGOIJCHSJYNI-HERUPUMHSA-N. The full InChI is InChI=1S/C14H14O4/c1-9(12(15)16)14-8-7-13(2,17-18-14)10-5-3-4-6-11(10)14/h3-9H,1-2H3,(H,15,16)/t9-,13-,14-/m0/s1.
What are the key properties of (2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid?
(2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,8S)-8-methyl-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid is sourced from PubChem (CID 15274418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).