(1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene

C13H22O — CID 21174106

IUPAC(1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1=C[C@@H](C)[C@@H]2CO[C@H](C(C)C)[C@H]1C2
InChIInChI=1S/C13H22O/c1-8(2)13-12-6-11(7-14-13)9(3)5-10(12)4/h5,8-9,11-13H,6-7H2,1-4H3/t9-,11+,12+,13-/m1/s1
InChIKeyKWFNXHGFKQKQNM-LPTSXCQYSA-N
MW194.32 g/mol
LogP3.26
Rot. Bonds1

About (1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene

(1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 21174106) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID21174106
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCC1=C[C@@H](C)[C@@H]2CO[C@H](C(C)C)[C@H]1C2
InChIInChI=1S/C13H22O/c1-8(2)13-12-6-11(7-14-13)9(3)5-10(12)4/h5,8-9,11-13H,6-7H2,1-4H3/t9-,11+,12+,13-/m1/s1
InChIKeyKWFNXHGFKQKQNM-LPTSXCQYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene with MolForge

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Related Compounds

2-[(1R,2R,5R,6R)-6,8-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 7387669
(1R,4S,5S,8R)-4-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-6,8-dimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 6569093
2-[(1R,2S,8R)-6-methyl-8-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl]-1,3-dioxolane
CID 175940462
4-methyl-2-propan-2-yloxane-3,5-diol
CID 76796357
(2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol
CID 89491478
5-methyl-6-propan-2-yloxane-3,4-diol
CID 118603929
(1R,2S,6R,7R)-8-methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177409238
(1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one
CID 131111028
(6R)-1,3,4,6-tetramethylcyclohexene
CID 173301775
3-phenyl-2-propan-2-yloxolane
CID 157227826
(1R,2S,4R)-6-methyl-8-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 70990422
6-(3-bromocyclohexyl)-1,3,4-trimethylcyclohexene
CID 167309660

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene (CID 21174106) is (1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene is CC1=C[C@@H](C)[C@@H]2CO[C@H](C(C)C)[C@H]1C2.
What is the InChIKey of (1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is KWFNXHGFKQKQNM-LPTSXCQYSA-N. The full InChI is InChI=1S/C13H22O/c1-8(2)13-12-6-11(7-14-13)9(3)5-10(12)4/h5,8-9,11-13H,6-7H2,1-4H3/t9-,11+,12+,13-/m1/s1.
What are the key properties of (1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene?
(1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 194.32 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8R)-6,8-dimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 21174106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).