(1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid

C15H20O6 — CID 102248357

IUPAC(1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid
SMILESC[C@]1(CO)[C@H]2CC[C@@H](C(=O)O)[C@]23C[C@H]1C(C(=O)O)=C[C@@H]3O
InChIInChI=1S/C15H20O6/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21)/t8-,9-,10+,11-,14+,15+/m0/s1
InChIKeyWSASFFHWOQGSER-CQQZSXHASA-N
MW296.32 g/mol
LogP0.49
Rot. Bonds3

About (1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid

(1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid (PubChem CID 102248357) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid
PubChem CID102248357
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid
SMILESC[C@]1(CO)[C@H]2CC[C@@H](C(=O)O)[C@]23C[C@H]1C(C(=O)O)=C[C@@H]3O
InChIInChI=1S/C15H20O6/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21)/t8-,9-,10+,11-,14+,15+/m0/s1
InChIKeyWSASFFHWOQGSER-CQQZSXHASA-N
XLogP0.49
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid with MolForge

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Related Compounds

dimethyl (1S,2R,5R,6S,7R,10S)-10-acetyloxy-6-(acetyloxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylate
CID 100980076
(1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
CID 162916678
(1S,2S,5S,6S,7R,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
CID 102239795
(1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 124866966
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
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CID 144977859
(1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid
CID 163045819
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252590
cis-(1R,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252591
6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 89318782
5,6-dihydroxy-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid?
The IUPAC name of (1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid (CID 102248357) is (1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid.
What is the SMILES notation for (1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid?
The canonical SMILES for (1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid is C[C@]1(CO)[C@H]2CC[C@@H](C(=O)O)[C@]23C[C@H]1C(C(=O)O)=C[C@@H]3O.
What is the InChIKey of (1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid?
The InChIKey is WSASFFHWOQGSER-CQQZSXHASA-N. The full InChI is InChI=1S/C15H20O6/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21)/t8-,9-,10+,11-,14+,15+/m0/s1.
What are the key properties of (1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid?
(1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid is sourced from PubChem (CID 102248357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).