(1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol

C15H26O2 — CID 101009028

IUPAC(1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol
SMILESCC(C)[C@H]1CC[C@@]2(C)O[C@]3(C)CC[C@H]2[C@@H]3[C@H]1O
InChIInChI=1S/C15H26O2/c1-9(2)10-5-7-14(3)11-6-8-15(4,17-14)12(11)13(10)16/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1
InChIKeyWGOZJQAFXWCUAZ-ARSDKDGVSA-N
MW238.37 g/mol
LogP2.99
Rot. Bonds1

About (1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol

(1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol (PubChem CID 101009028) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol.

Molecular Properties

Compound Name(1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol
PubChem CID101009028
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol
SMILESCC(C)[C@H]1CC[C@@]2(C)O[C@]3(C)CC[C@H]2[C@@H]3[C@H]1O
InChIInChI=1S/C15H26O2/c1-9(2)10-5-7-14(3)11-6-8-15(4,17-14)12(11)13(10)16/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1
InChIKeyWGOZJQAFXWCUAZ-ARSDKDGVSA-N
XLogP2.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol?
The IUPAC name of (1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol (CID 101009028) is (1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol.
What is the SMILES notation for (1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol?
The canonical SMILES for (1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol is CC(C)[C@H]1CC[C@@]2(C)O[C@]3(C)CC[C@H]2[C@@H]3[C@H]1O.
What is the InChIKey of (1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol?
The InChIKey is WGOZJQAFXWCUAZ-ARSDKDGVSA-N. The full InChI is InChI=1S/C15H26O2/c1-9(2)10-5-7-14(3)11-6-8-15(4,17-14)12(11)13(10)16/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1.
What are the key properties of (1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol?
(1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol has a molecular weight of 238.37 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undecan-3-ol is sourced from PubChem (CID 101009028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).