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

C15H24O3 — CID 5458929

IUPAC(1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol
SMILESCC1(C)C[C@@H]2/C(CO)=C\C=C/[C@@](C)(O)CC[C@]21O
InChIInChI=1S/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3/b6-4-,11-5-/t12-,14-,15+/m1/s1
InChIKeyFCUGGFFHQXNXJN-MNRPPXDRSA-N
MW252.35 g/mol
LogP1.78
Rot. Bonds1

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

(1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol (PubChem CID 5458929) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol.

Molecular Properties

Compound Name(1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol
PubChem CID5458929
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol
SMILESCC1(C)C[C@@H]2/C(CO)=C\C=C/[C@@](C)(O)CC[C@]21O
InChIInChI=1S/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3/b6-4-,11-5-/t12-,14-,15+/m1/s1
InChIKeyFCUGGFFHQXNXJN-MNRPPXDRSA-N
XLogP1.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol?
The IUPAC name of (1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol (CID 5458929) is (1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol.
What is the SMILES notation for (1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol?
The canonical SMILES for (1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol is CC1(C)C[C@@H]2/C(CO)=C\C=C/[C@@](C)(O)CC[C@]21O.
What is the InChIKey of (1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol?
The InChIKey is FCUGGFFHQXNXJN-MNRPPXDRSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3/b6-4-,11-5-/t12-,14-,15+/m1/s1.
What are the key properties of (1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol?
(1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol has a molecular weight of 252.35 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5Z,7E,9R)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol is sourced from PubChem (CID 5458929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).