(1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol

C12H20O2 — CID 139255195

IUPAC(1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol
SMILESC[C@@H]1CC[C@@H]2[C@H]1[C@]1(O)CCC[C@@]2(C)O1
InChIInChI=1S/C12H20O2/c1-8-4-5-9-10(8)12(13)7-3-6-11(9,2)14-12/h8-10,13H,3-7H2,1-2H3/t8-,9-,10+,11-,12+/m1/s1
InChIKeyXMULQSITHDCSLV-ZIQFBCGOSA-N
MW196.29 g/mol
LogP2.31
Rot. Bonds

About (1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol

(1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol (PubChem CID 139255195) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol
PubChem CID139255195
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol
SMILESC[C@@H]1CC[C@@H]2[C@H]1[C@]1(O)CCC[C@@]2(C)O1
InChIInChI=1S/C12H20O2/c1-8-4-5-9-10(8)12(13)7-3-6-11(9,2)14-12/h8-10,13H,3-7H2,1-2H3/t8-,9-,10+,11-,12+/m1/s1
InChIKeyXMULQSITHDCSLV-ZIQFBCGOSA-N
XLogP2.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol with MolForge

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Related Compounds

2,8-Dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,8-diol
CID 163007589
rel-(1R,2S,5R,6R,7R,8R)-5-isopropyl-2,8-dimethyl-11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol
CID 121596197
(1S,2R,5S,6S,7S,8S)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,8-diol
CID 154496736
7,10-Epoxy-10-hydroxysalvianane
CID 91747154
10-Hydroxy-6,10-epoxy-7(14)-isodaucane
CID 91750030
10-Hydroxy-7,10-epoxysalvialane
CID 91750950
(1R,7S)-11-oxatricyclo[5.3.1.01,5]undecan-7-ol
CID 10583231
(2S,5R,6R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,8-diol
CID 102479286
(1S,5R)-5-propan-2-yl-8-oxabicyclo[3.2.1]octan-1-ol
CID 10487361
2,6-Dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol
CID 11507123
2,6-Dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
CID 11615628
(1S,2S,5S,6S,8R,9R)-2,6-dimethyl-9-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
CID 11770523

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol?
The IUPAC name of (1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol (CID 139255195) is (1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol.
What is the SMILES notation for (1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol?
The canonical SMILES for (1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol is C[C@@H]1CC[C@@H]2[C@H]1[C@]1(O)CCC[C@@]2(C)O1.
What is the InChIKey of (1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol?
The InChIKey is XMULQSITHDCSLV-ZIQFBCGOSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-4-5-9-10(8)12(13)7-3-6-11(9,2)14-12/h8-10,13H,3-7H2,1-2H3/t8-,9-,10+,11-,12+/m1/s1.
What are the key properties of (1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol?
(1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol has a molecular weight of 196.29 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R,7R)-3,7-dimethyl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol is sourced from PubChem (CID 139255195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).