(1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol

C15H26O4 — CID 44512747

IUPAC(1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol
SMILESCC(C)[C@@]1(O)CC[C@@]2(C)[C@@H]1[C@H]1O[C@]2(O)CC[C@@]1(C)O
InChIInChI=1S/C15H26O4/c1-9(2)14(17)7-5-12(3)10(14)11-13(4,16)6-8-15(12,18)19-11/h9-11,16-18H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15+/m0/s1
InChIKeyQIZBQMPKQGHLOH-ZLCQRPCESA-N
MW270.37 g/mol
LogP1.42
Rot. Bonds1

About (1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol

(1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol (PubChem CID 44512747) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol
PubChem CID44512747
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol
SMILESCC(C)[C@@]1(O)CC[C@@]2(C)[C@@H]1[C@H]1O[C@]2(O)CC[C@@]1(C)O
InChIInChI=1S/C15H26O4/c1-9(2)14(17)7-5-12(3)10(14)11-13(4,16)6-8-15(12,18)19-11/h9-11,16-18H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15+/m0/s1
InChIKeyQIZBQMPKQGHLOH-ZLCQRPCESA-N
XLogP1.42
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol?
The IUPAC name of (1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol (CID 44512747) is (1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol.
What is the SMILES notation for (1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol?
The canonical SMILES for (1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol is CC(C)[C@@]1(O)CC[C@@]2(C)[C@@H]1[C@H]1O[C@]2(O)CC[C@@]1(C)O.
What is the InChIKey of (1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol?
The InChIKey is QIZBQMPKQGHLOH-ZLCQRPCESA-N. The full InChI is InChI=1S/C15H26O4/c1-9(2)14(17)7-5-12(3)10(14)11-13(4,16)6-8-15(12,18)19-11/h9-11,16-18H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15+/m0/s1.
What are the key properties of (1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol?
(1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol has a molecular weight of 270.37 g/mol, XLogP of 1.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol is sourced from PubChem (CID 44512747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).