(1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid

C11H16O8 — CID 44511292

IUPAC(1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(O)(C(=O)O)C[C@@H]3O)[C@H]2O1
InChIInChI=1S/C11H16O8/c1-10(2)17-7-6-5(16-8(7)19-10)4(12)3-11(15,18-6)9(13)14/h4-8,12,15H,3H2,1-2H3,(H,13,14)/t4-,5+,6-,7+,8+,11?/m0/s1
InChIKeyLDQOGVAIXNGPBS-JWEXUIRYSA-N
MW276.24 g/mol
LogP-1.21
Rot. Bonds1

About (1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid

(1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid (PubChem CID 44511292) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid
PubChem CID44511292
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name(1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC(O)(C(=O)O)C[C@@H]3O)[C@H]2O1
InChIInChI=1S/C11H16O8/c1-10(2)17-7-6-5(16-8(7)19-10)4(12)3-11(15,18-6)9(13)14/h4-8,12,15H,3H2,1-2H3,(H,13,14)/t4-,5+,6-,7+,8+,11?/m0/s1
InChIKeyLDQOGVAIXNGPBS-JWEXUIRYSA-N
XLogP-1.21
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid with MolForge

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Related Compounds

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octanoyl-beta-D-glucuronide
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alpha-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-, monohydrate
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CID 163193995
4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane-8-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid?
The IUPAC name of (1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid (CID 44511292) is (1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid.
What is the SMILES notation for (1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid?
The canonical SMILES for (1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid is CC1(C)O[C@H]2O[C@H]3[C@H](OC(O)(C(=O)O)C[C@@H]3O)[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid?
The InChIKey is LDQOGVAIXNGPBS-JWEXUIRYSA-N. The full InChI is InChI=1S/C11H16O8/c1-10(2)17-7-6-5(16-8(7)19-10)4(12)3-11(15,18-6)9(13)14/h4-8,12,15H,3H2,1-2H3,(H,13,14)/t4-,5+,6-,7+,8+,11?/m0/s1.
What are the key properties of (1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid?
(1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid has a molecular weight of 276.24 g/mol, XLogP of -1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-9,11-dihydroxy-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-11-carboxylic acid is sourced from PubChem (CID 44511292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).