(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol

C18H24O2S — CID 100915102

IUPAC(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol
SMILESCC1(C)[C@@H]2CC[C@]13CS[C@H]([C@H](O)c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C18H24O2S/c1-17(2)13-8-9-18(17)11-21-16(20-14(18)10-13)15(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/t13-,14-,15-,16-,18-/m1/s1
InChIKeyYZBFEFLFOREGIX-XSDHEKCYSA-N
MW304.45 g/mol
LogP4.00
Rot. Bonds2

About (R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol

(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol (PubChem CID 100915102) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is (R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol
PubChem CID100915102
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol
SMILESCC1(C)[C@@H]2CC[C@]13CS[C@H]([C@H](O)c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C18H24O2S/c1-17(2)13-8-9-18(17)11-21-16(20-14(18)10-13)15(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/t13-,14-,15-,16-,18-/m1/s1
InChIKeyYZBFEFLFOREGIX-XSDHEKCYSA-N
XLogP4.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 85316647
(1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol
CID 11256085
(4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 134986465
(1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 10897120
(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-selenoniatricyclo[5.2.1.01,5]decane
CID 10699038
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10427575
(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 10939038
[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane
CID 102047202
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 10872540
[2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
CID 101128144
2-(10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid
CID 44630217
(2R,3S)-2-bromo-1-[(1S,5R,7R)-10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-3-phenylpropan-1-one
CID 10905978

Frequently Asked Questions

What is the IUPAC name of (R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol?
The IUPAC name of (R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol (CID 100915102) is (R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol?
The canonical SMILES for (R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol is CC1(C)[C@@H]2CC[C@]13CS[C@H]([C@H](O)c1ccccc1)O[C@@H]3C2.
What is the InChIKey of (R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol?
The InChIKey is YZBFEFLFOREGIX-XSDHEKCYSA-N. The full InChI is InChI=1S/C18H24O2S/c1-17(2)13-8-9-18(17)11-21-16(20-14(18)10-13)15(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/t13-,14-,15-,16-,18-/m1/s1.
What are the key properties of (R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol?
(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol has a molecular weight of 304.45 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol is sourced from PubChem (CID 100915102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).