(1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol

C15H24O4 — CID 11630387

IUPAC(1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol
SMILESCC1(C)C[C@@H]2/C(CO)=C/C=C\[C@@](C)(O)C[C@H](O)[C@]21O
InChIInChI=1S/C15H24O4/c1-13(2)7-11-10(9-16)5-4-6-14(3,18)8-12(17)15(11,13)19/h4-6,11-12,16-19H,7-9H2,1-3H3/b6-4-,10-5+/t11-,12+,14-,15-/m1/s1
InChIKeyBGSGZHXKGLGBSY-KEPRIURBSA-N
MW268.35 g/mol
LogP0.75
Rot. Bonds1

About (1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol

(1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol (PubChem CID 11630387) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol.

Molecular Properties

Compound Name(1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol
PubChem CID11630387
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol
SMILESCC1(C)C[C@@H]2/C(CO)=C/C=C\[C@@](C)(O)C[C@H](O)[C@]21O
InChIInChI=1S/C15H24O4/c1-13(2)7-11-10(9-16)5-4-6-14(3,18)8-12(17)15(11,13)19/h4-6,11-12,16-19H,7-9H2,1-3H3/b6-4-,10-5+/t11-,12+,14-,15-/m1/s1
InChIKeyBGSGZHXKGLGBSY-KEPRIURBSA-N
XLogP0.75
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol?
The IUPAC name of (1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol (CID 11630387) is (1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol.
What is the SMILES notation for (1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol?
The canonical SMILES for (1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol is CC1(C)C[C@@H]2/C(CO)=C/C=C\[C@@](C)(O)C[C@H](O)[C@]21O.
What is the InChIKey of (1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol?
The InChIKey is BGSGZHXKGLGBSY-KEPRIURBSA-N. The full InChI is InChI=1S/C15H24O4/c1-13(2)7-11-10(9-16)5-4-6-14(3,18)8-12(17)15(11,13)19/h4-6,11-12,16-19H,7-9H2,1-3H3/b6-4-,10-5+/t11-,12+,14-,15-/m1/s1.
What are the key properties of (1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol?
(1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol has a molecular weight of 268.35 g/mol, XLogP of 0.75, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5Z,7Z,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,2,4-triol is sourced from PubChem (CID 11630387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).