(1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol

C13H22O4 — CID 134419391

IUPAC(1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
SMILESCC(C)(C)C1(O)OC[C@]23CCC[C@]12COC3O
InChIInChI=1S/C13H22O4/c1-10(2,3)13(15)12-6-4-5-11(12,7-17-13)9(14)16-8-12/h9,14-15H,4-8H2,1-3H3/t9?,11-,12+,13?/m0/s1
InChIKeyCUHQVKLUPDFYBK-QYIFAOSHSA-N
MW242.31 g/mol
LogP1.26
Rot. Bonds

About (1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol

(1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol (PubChem CID 134419391) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol.

Molecular Properties

Compound Name(1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
PubChem CID134419391
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
SMILESCC(C)(C)C1(O)OC[C@]23CCC[C@]12COC3O
InChIInChI=1S/C13H22O4/c1-10(2,3)13(15)12-6-4-5-11(12,7-17-13)9(14)16-8-12/h9,14-15H,4-8H2,1-3H3/t9?,11-,12+,13?/m0/s1
InChIKeyCUHQVKLUPDFYBK-QYIFAOSHSA-N
XLogP1.26
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol with MolForge

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Related Compounds

(3aS,4S,6aR)-6a-methyl-4-propyl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-3-ol
CID 134878043
(1S,5S)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
CID 58488563
(5S)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
CID 68221801
(5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
CID 118014741
(5S)-2-methyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
CID 118018037
[2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopentyl]methanol
CID 175113280
3a-Methyl-6-(propan-2-yl)hexahydro-1H-cyclopenta[c]furan-1-ol
CID 13047867
3,3,5,5-Tetramethylhexahydro-1H-cyclopenta[c]furan-1-ol
CID 13047878
(3aR,6aS)-3,3,5,5-tetramethyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-ol
CID 13047879
(1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
CID 158837206
(1R,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
CID 158837207

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol?
The IUPAC name of (1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol (CID 134419391) is (1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol.
What is the SMILES notation for (1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol?
The canonical SMILES for (1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol is CC(C)(C)C1(O)OC[C@]23CCC[C@]12COC3O.
What is the InChIKey of (1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol?
The InChIKey is CUHQVKLUPDFYBK-QYIFAOSHSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(2,3)13(15)12-6-4-5-11(12,7-17-13)9(14)16-8-12/h9,14-15H,4-8H2,1-3H3/t9?,11-,12+,13?/m0/s1.
What are the key properties of (1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol?
(1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol has a molecular weight of 242.31 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-tert-butyl-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol is sourced from PubChem (CID 134419391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).