1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol

C14H24O3 — CID 163009179

IUPAC1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol
SMILESCC1(C)CC2C(C1)C1(C)CCOC(O)(C1)C2O
InChIInChI=1S/C14H24O3/c1-12(2)6-9-10(7-12)13(3)4-5-17-14(16,8-13)11(9)15/h9-11,15-16H,4-8H2,1-3H3
InChIKeyOCBOAGNEZBBXFV-UHFFFAOYSA-N
MW240.34 g/mol
LogP1.92
Rot. Bonds

About 1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol

1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol (PubChem CID 163009179) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol.

Molecular Properties

Compound Name1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol
PubChem CID163009179
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol
SMILESCC1(C)CC2C(C1)C1(C)CCOC(O)(C1)C2O
InChIInChI=1S/C14H24O3/c1-12(2)6-9-10(7-12)13(3)4-5-17-14(16,8-13)11(9)15/h9-11,15-16H,4-8H2,1-3H3
InChIKeyOCBOAGNEZBBXFV-UHFFFAOYSA-N
XLogP1.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,4,4-trimethyl-10-oxatetracyclo[6.4.1.02,6.011,13]tridecane-7,8,11,12-tetrol
CID 85223180
(1R,2S,3R,7S,8S,9R,10R)-5,5,8-trimethyl-11-oxatetracyclo[7.3.1.01,9.03,7]tridecane-2,8,10-triol
CID 10754379
(3aR,7aR)-2,2,4,4,7,7-hexamethyl-1,3,3a,5,6,7a-hexahydroindene
CID 91731723
9a-hydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,4a,6,7,8,9-octahydrobenzo[f][1]benzofuran-2-one
CID 163096126
(5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol
CID 129428969
6-tert-butyl-1-oxaspiro[3.3]heptan-6-ol
CID 172542205
(5S,5aS,8aR,9S)-1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 46934149
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4-dimethylcyclohexan-1-ol
CID 79912494
2,2-dimethyl-4-(6-oxaspiro[4.5]decan-9-yl)oxan-4-ol
CID 79912832
trans-(1R,2R)-3,3,5,5-tetramethylcyclopentane-1,2-diol
CID 71370676
(3aS,6aS)-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan
CID 144631542
4-hydroxy-2,2,4-trimethyloxan-3-one
CID 14977611

Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol?
The IUPAC name of 1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol (CID 163009179) is 1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol.
What is the SMILES notation for 1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol?
The canonical SMILES for 1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol is CC1(C)CC2C(C1)C1(C)CCOC(O)(C1)C2O.
What is the InChIKey of 1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol?
The InChIKey is OCBOAGNEZBBXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-12(2)6-9-10(7-12)13(3)4-5-17-14(16,8-13)11(9)15/h9-11,15-16H,4-8H2,1-3H3.
What are the key properties of 1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol?
1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol has a molecular weight of 240.34 g/mol, XLogP of 1.92, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol is sourced from PubChem (CID 163009179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).