(1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol

C12H20O2 — CID 176685775

IUPAC(1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol
SMILESCC(C)[C@@H]1C[C@@H]2C=C[C@@H](O[C@@H]2C)[C@H]1O
InChIInChI=1S/C12H20O2/c1-7(2)10-6-9-4-5-11(12(10)13)14-8(9)3/h4-5,7-13H,6H2,1-3H3/t8-,9+,10+,11-,12+/m1/s1
InChIKeyFDRFJSMOZZDFSG-IIRVCBMXSA-N
MW196.29 g/mol
LogP1.98
Rot. Bonds1

About (1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol

(1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol (PubChem CID 176685775) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol.

Molecular Properties

Compound Name(1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol
PubChem CID176685775
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol
SMILESCC(C)[C@@H]1C[C@@H]2C=C[C@@H](O[C@@H]2C)[C@H]1O
InChIInChI=1S/C12H20O2/c1-7(2)10-6-9-4-5-11(12(10)13)14-8(9)3/h4-5,7-13H,6H2,1-3H3/t8-,9+,10+,11-,12+/m1/s1
InChIKeyFDRFJSMOZZDFSG-IIRVCBMXSA-N
XLogP1.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol with MolForge

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Related Compounds

cis-(1R,2S)-3,5-di(propan-2-yl)cyclopentane-1,2-diol
CID 162463333
(1S,3S,4S,5R,7S)-7-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 177073250
(3S,4R,6R)-4-amino-2-methyl-6-propan-2-yloxan-3-ol
CID 89411156
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 46217809
(2S,3R,4S,6R)-4-amino-2-methyl-6-propan-2-yloxan-3-ol
CID 134195892
(1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol
CID 157009791
4-amino-2,6-di(propan-2-yl)cyclohexan-1-ol
CID 58351133
2,5-dimethyl-3-propan-2-yloxolane
CID 164557696
4-hydroxy-5-propan-2-ylcyclohexane-1,3-dicarboxylic acid
CID 168747858
(4R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 130349286
(1S)-2-methyl-5-propan-2-ylcyclohexane-1,4-diol
CID 91437445
cis-(2R,5R)-2-methyl-5-propan-2-ylcyclohexane-1,4-diol
CID 157009951

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol?
The IUPAC name of (1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol (CID 176685775) is (1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol.
What is the SMILES notation for (1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol?
The canonical SMILES for (1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol is CC(C)[C@@H]1C[C@@H]2C=C[C@@H](O[C@@H]2C)[C@H]1O.
What is the InChIKey of (1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol?
The InChIKey is FDRFJSMOZZDFSG-IIRVCBMXSA-N. The full InChI is InChI=1S/C12H20O2/c1-7(2)10-6-9-4-5-11(12(10)13)14-8(9)3/h4-5,7-13H,6H2,1-3H3/t8-,9+,10+,11-,12+/m1/s1.
What are the key properties of (1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol?
(1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol has a molecular weight of 196.29 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5R,7R)-7-methyl-3-propan-2-yl-6-oxabicyclo[3.2.2]non-8-en-4-ol is sourced from PubChem (CID 176685775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).