2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol

C15H24O3 — CID 156582480

IUPAC2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol
SMILESCC1=C[C@H]2[C@H](C(C)(O)CO)CC[C@@]3(C)O[C@@H]1C[C@@H]23
InChIInChI=1S/C15H24O3/c1-9-6-10-11(14(2,17)8-16)4-5-15(3)12(10)7-13(9)18-15/h6,10-13,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12-,13+,14?,15+/m0/s1
InChIKeyJZYDTVIYMWVYKL-AQSJMSBDSA-N
MW252.35 g/mol
LogP1.88
Rot. Bonds2

About 2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol

2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol (PubChem CID 156582480) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol.

Molecular Properties

Compound Name2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol
PubChem CID156582480
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol
SMILESCC1=C[C@H]2[C@H](C(C)(O)CO)CC[C@@]3(C)O[C@@H]1C[C@@H]23
InChIInChI=1S/C15H24O3/c1-9-6-10-11(14(2,17)8-16)4-5-15(3)12(10)7-13(9)18-15/h6,10-13,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12-,13+,14?,15+/m0/s1
InChIKeyJZYDTVIYMWVYKL-AQSJMSBDSA-N
XLogP1.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol?
The IUPAC name of 2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol (CID 156582480) is 2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol.
What is the SMILES notation for 2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol?
The canonical SMILES for 2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol is CC1=C[C@H]2[C@H](C(C)(O)CO)CC[C@@]3(C)O[C@@H]1C[C@@H]23.
What is the InChIKey of 2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol?
The InChIKey is JZYDTVIYMWVYKL-AQSJMSBDSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-6-10-11(14(2,17)8-16)4-5-15(3)12(10)7-13(9)18-15/h6,10-13,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12-,13+,14?,15+/m0/s1.
What are the key properties of 2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol?
2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol has a molecular weight of 252.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,5R,8R,9S)-2,8-dimethyl-11-oxatricyclo[6.2.1.04,9]undec-2-en-5-yl]propane-1,2-diol is sourced from PubChem (CID 156582480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).