(1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C20H30O6 — CID 51361439

IUPAC(1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12C(C[C@H](O)[C@@]34C[C@@H](CCC13)[C@@H](CO)C4=O)[C@](C)(C(=O)O)CC[C@@H]2O
InChIInChI=1S/C20H30O6/c1-18(17(25)26)6-5-14(22)19(2)12-4-3-10-8-20(12,15(23)7-13(18)19)16(24)11(10)9-21/h10-15,21-23H,3-9H2,1-2H3,(H,25,26)/t10-,11-,12?,13?,14+,15+,18-,19+,20-/m1/s1
InChIKeyZYGJPARGCUFFBD-SXYXBKCFSA-N
MW366.45 g/mol
LogP1.21
Rot. Bonds2

About (1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 51361439) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID51361439
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12C(C[C@H](O)[C@@]34C[C@@H](CCC13)[C@@H](CO)C4=O)[C@](C)(C(=O)O)CC[C@@H]2O
InChIInChI=1S/C20H30O6/c1-18(17(25)26)6-5-14(22)19(2)12-4-3-10-8-20(12,15(23)7-13(18)19)16(24)11(10)9-21/h10-15,21-23H,3-9H2,1-2H3,(H,25,26)/t10-,11-,12?,13?,14+,15+,18-,19+,20-/m1/s1
InChIKeyZYGJPARGCUFFBD-SXYXBKCFSA-N
XLogP1.21
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 51361439) is (1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C[C@@]12C(C[C@H](O)[C@@]34C[C@@H](CCC13)[C@@H](CO)C4=O)[C@](C)(C(=O)O)CC[C@@H]2O.
What is the InChIKey of (1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is ZYGJPARGCUFFBD-SXYXBKCFSA-N. The full InChI is InChI=1S/C20H30O6/c1-18(17(25)26)6-5-14(22)19(2)12-4-3-10-8-20(12,15(23)7-13(18)19)16(24)11(10)9-21/h10-15,21-23H,3-9H2,1-2H3,(H,25,26)/t10-,11-,12?,13?,14+,15+,18-,19+,20-/m1/s1.
What are the key properties of (1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 366.45 g/mol, XLogP of 1.21, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8S,9S,13R,14S)-2,8-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 51361439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).