(1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid

C15H22O4 — CID 154812559

IUPAC(1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
SMILESCC1=C(C(=O)O)C[C@]2(C)CC(O)[C@H]3[C@@](C)(O)CC[C@]132
InChIInChI=1S/C15H22O4/c1-8-9(12(17)18)6-13(2)7-10(16)11-14(3,19)4-5-15(8,11)13/h10-11,16,19H,4-7H2,1-3H3,(H,17,18)/t10?,11-,13+,14-,15-/m0/s1
InChIKeyJVWMEYMYQAAGMM-VDEZILSRSA-N
MW266.34 g/mol
LogP1.71
Rot. Bonds1

About (1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid

(1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid (PubChem CID 154812559) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
PubChem CID154812559
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
SMILESCC1=C(C(=O)O)C[C@]2(C)CC(O)[C@H]3[C@@](C)(O)CC[C@]132
InChIInChI=1S/C15H22O4/c1-8-9(12(17)18)6-13(2)7-10(16)11-14(3,19)4-5-15(8,11)13/h10-11,16,19H,4-7H2,1-3H3,(H,17,18)/t10?,11-,13+,14-,15-/m0/s1
InChIKeyJVWMEYMYQAAGMM-VDEZILSRSA-N
XLogP1.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The IUPAC name of (1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid (CID 154812559) is (1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid.
What is the SMILES notation for (1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The canonical SMILES for (1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid is CC1=C(C(=O)O)C[C@]2(C)CC(O)[C@H]3[C@@](C)(O)CC[C@]132.
What is the InChIKey of (1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The InChIKey is JVWMEYMYQAAGMM-VDEZILSRSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-9(12(17)18)6-13(2)7-10(16)11-14(3,19)4-5-15(8,11)13/h10-11,16,19H,4-7H2,1-3H3,(H,17,18)/t10?,11-,13+,14-,15-/m0/s1.
What are the key properties of (1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
(1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.71, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S,9S)-7,9-dihydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid is sourced from PubChem (CID 154812559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).