(1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid

C17H24O4 — CID 11077190

IUPAC(1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H](C)[C@H]2CC[C@]3(C)C=C(C(=O)O)[C@@H](C)[C@]123
InChIInChI=1S/C17H24O4/c1-9-7-14(21-11(3)18)17-10(2)12(15(19)20)8-16(17,4)6-5-13(9)17/h8-10,13-14H,5-7H2,1-4H3,(H,19,20)/t9-,10+,13+,14-,16+,17+/m0/s1
InChIKeyMVLDXYFDAJPYLM-PYULSUTASA-N
MW292.38 g/mol
LogP3.02
Rot. Bonds2

About (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid

(1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid (PubChem CID 11077190) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
PubChem CID11077190
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@H](C)[C@H]2CC[C@]3(C)C=C(C(=O)O)[C@@H](C)[C@]123
InChIInChI=1S/C17H24O4/c1-9-7-14(21-11(3)18)17-10(2)12(15(19)20)8-16(17,4)6-5-13(9)17/h8-10,13-14H,5-7H2,1-4H3,(H,19,20)/t9-,10+,13+,14-,16+,17+/m0/s1
InChIKeyMVLDXYFDAJPYLM-PYULSUTASA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The IUPAC name of (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid (CID 11077190) is (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid.
What is the SMILES notation for (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The canonical SMILES for (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid is CC(=O)O[C@H]1C[C@H](C)[C@H]2CC[C@]3(C)C=C(C(=O)O)[C@@H](C)[C@]123.
What is the InChIKey of (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The InChIKey is MVLDXYFDAJPYLM-PYULSUTASA-N. The full InChI is InChI=1S/C17H24O4/c1-9-7-14(21-11(3)18)17-10(2)12(15(19)20)8-16(17,4)6-5-13(9)17/h8-10,13-14H,5-7H2,1-4H3,(H,19,20)/t9-,10+,13+,14-,16+,17+/m0/s1.
What are the key properties of (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
(1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8R,9S,11S)-11-acetyloxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid is sourced from PubChem (CID 11077190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).