(1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol

C15H26O3 — CID 170988923

IUPAC(1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol
SMILESC[C@H]1CC[C@@H]2[C@H]3[C@H]1OC(C)(C)[C@@H]3[C@@H](O)C[C@@]2(C)O
InChIInChI=1S/C15H26O3/c1-8-5-6-9-11-12(10(16)7-15(9,4)17)14(2,3)18-13(8)11/h8-13,16-17H,5-7H2,1-4H3/t8-,9+,10-,11+,12+,13-,15+/m0/s1
InChIKeyDVKNRRZIWDQFLX-NOVMUXRISA-N
MW254.37 g/mol
LogP1.96
Rot. Bonds

About (1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol

(1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol (PubChem CID 170988923) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol.

Molecular Properties

Compound Name(1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol
PubChem CID170988923
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol
SMILESC[C@H]1CC[C@@H]2[C@H]3[C@H]1OC(C)(C)[C@@H]3[C@@H](O)C[C@@]2(C)O
InChIInChI=1S/C15H26O3/c1-8-5-6-9-11-12(10(16)7-15(9,4)17)14(2,3)18-13(8)11/h8-13,16-17H,5-7H2,1-4H3/t8-,9+,10-,11+,12+,13-,15+/m0/s1
InChIKeyDVKNRRZIWDQFLX-NOVMUXRISA-N
XLogP1.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol?
The IUPAC name of (1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol (CID 170988923) is (1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol.
What is the SMILES notation for (1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol?
The canonical SMILES for (1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol is C[C@H]1CC[C@@H]2[C@H]3[C@H]1OC(C)(C)[C@@H]3[C@@H](O)C[C@@]2(C)O.
What is the InChIKey of (1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol?
The InChIKey is DVKNRRZIWDQFLX-NOVMUXRISA-N. The full InChI is InChI=1S/C15H26O3/c1-8-5-6-9-11-12(10(16)7-15(9,4)17)14(2,3)18-13(8)11/h8-13,16-17H,5-7H2,1-4H3/t8-,9+,10-,11+,12+,13-,15+/m0/s1.
What are the key properties of (1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol?
(1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol has a molecular weight of 254.37 g/mol, XLogP of 1.96, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,7R,8R,11S,12R)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane-5,7-diol is sourced from PubChem (CID 170988923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).