(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid

C20H28O6 — CID 26390434

IUPAC(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)CC(C(=O)O)(C(=O)O)[C@@H]4CC[C@]3(C2)[C@H]1O
InChIInChI=1S/C20H28O6/c1-10-11-3-4-13-18(2)8-12(21)9-20(16(23)24,17(25)26)14(18)5-6-19(13,7-11)15(10)22/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15+,18+,19-/m1/s1
InChIKeyZIZGNHXSIYFPQI-AGGQVOGKSA-N
MW364.44 g/mol
LogP2.05
Rot. Bonds2

About (1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid

(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid (PubChem CID 26390434) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
PubChem CID26390434
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
SMILESC=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)CC(C(=O)O)(C(=O)O)[C@@H]4CC[C@]3(C2)[C@H]1O
InChIInChI=1S/C20H28O6/c1-10-11-3-4-13-18(2)8-12(21)9-20(16(23)24,17(25)26)14(18)5-6-19(13,7-11)15(10)22/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15+,18+,19-/m1/s1
InChIKeyZIZGNHXSIYFPQI-AGGQVOGKSA-N
XLogP2.05
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid with MolForge

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Related Compounds

(1R,4S,6S,7S,9R,10S,13S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,15-triol
CID 165358347
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
(1R,4S,5S,6R,9S,10S,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-diol
CID 170915143
N-[[(1R,5R,9R,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691812
7-[6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
CID 23644176
(1S,4S,8R,9S,10S,13S,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 163084507
5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;5,9-dimethyl-14-methylidene-15-prop-1-en-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162014101
tripotassium;(1R,7S,9S,10S,15S)-5-carboxy-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfonatooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 171156834
(1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 46919313

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid?
The IUPAC name of (1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid (CID 26390434) is (1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid.
What is the SMILES notation for (1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid?
The canonical SMILES for (1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid is C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)CC(C(=O)O)(C(=O)O)[C@@H]4CC[C@]3(C2)[C@H]1O.
What is the InChIKey of (1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid?
The InChIKey is ZIZGNHXSIYFPQI-AGGQVOGKSA-N. The full InChI is InChI=1S/C20H28O6/c1-10-11-3-4-13-18(2)8-12(21)9-20(16(23)24,17(25)26)14(18)5-6-19(13,7-11)15(10)22/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15+,18+,19-/m1/s1.
What are the key properties of (1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid?
(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid is sourced from PubChem (CID 26390434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).