1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol

C11H18O2 — CID 85287732

IUPAC1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
SMILESCC(C)C1C(O)CC2(C)C=CC1O2
InChIInChI=1S/C11H18O2/c1-7(2)10-8(12)6-11(3)5-4-9(10)13-11/h4-5,7-10,12H,6H2,1-3H3
InChIKeySGXIIKOGIWNRPS-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.74
Rot. Bonds1

About 1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol

1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol (PubChem CID 85287732) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol.

Molecular Properties

Compound Name1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
PubChem CID85287732
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
SMILESCC(C)C1C(O)CC2(C)C=CC1O2
InChIInChI=1S/C11H18O2/c1-7(2)10-8(12)6-11(3)5-4-9(10)13-11/h4-5,7-10,12H,6H2,1-3H3
InChIKeySGXIIKOGIWNRPS-UHFFFAOYSA-N
XLogP1.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,6S)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene
CID 98086448
1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 70171741
(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol
CID 132579821
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
(1S,2R,4R,5S,6S,7S)-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,7]decan-4-ol
CID 177479202
(2Z,6Z)-3,7,12-trimethyl-14-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,6-dien-13-ol
CID 90677399
4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol
CID 85446360
(3aS,4R,5S,7aR)-6-iodo-2,2,3a-trimethyl-5,7a-dihydro-4H-1,3-benzodioxole-4,5-diol
CID 72698113
(1S,2R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane-2,4-diol
CID 131019227
(2R)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 130708375
(1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol
CID 71727085
(1R,2R,4R,5S)-3-propan-2-yl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene
CID 134993268

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The IUPAC name of 1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol (CID 85287732) is 1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol.
What is the SMILES notation for 1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The canonical SMILES for 1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol is CC(C)C1C(O)CC2(C)C=CC1O2.
What is the InChIKey of 1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The InChIKey is SGXIIKOGIWNRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)10-8(12)6-11(3)5-4-9(10)13-11/h4-5,7-10,12H,6H2,1-3H3.
What are the key properties of 1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol has a molecular weight of 182.26 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-ol is sourced from PubChem (CID 85287732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).