(1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane

C12H18O — CID 162911062

IUPAC(1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane
SMILESC[C@]12C[C@@H]3CC[C@]14CC[C@H]2C[C@@H]4O3
InChIInChI=1S/C12H18O/c1-11-7-9-3-5-12(11)4-2-8(11)6-10(12)13-9/h8-10H,2-7H2,1H3/t8-,9-,10-,11+,12-/m0/s1
InChIKeyVGGSAEFRUODTIJ-NGDQXYMTSA-N
MW178.27 g/mol
LogP2.74
Rot. Bonds

About (1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane

(1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane (PubChem CID 162911062) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane.

Molecular Properties

Compound Name(1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane
PubChem CID162911062
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane
SMILESC[C@]12C[C@@H]3CC[C@]14CC[C@H]2C[C@@H]4O3
InChIInChI=1S/C12H18O/c1-11-7-9-3-5-12(11)4-2-8(11)6-10(12)13-9/h8-10H,2-7H2,1H3/t8-,9-,10-,11+,12-/m0/s1
InChIKeyVGGSAEFRUODTIJ-NGDQXYMTSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane with MolForge

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Related Compounds

4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 85316647
(4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 134986465
(1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
CID 15249258
10,10-dimethyl-4-oxa-3lambda6-thiatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 13183373
(1R,4R,5R)-2',5,7,7-tetramethylspiro[6-oxabicyclo[3.2.1]octane-4,1'-cyclopentane]
CID 122365913
(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol
CID 100915102
[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane
CID 102047202
3-chloro-3,10,10-trimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 85313585
3-bromo-3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266190
(1R,3R,6S,7R,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecane-3,7-diol
CID 15484337
(1R)-3-methyl-2-oxatricyclo[2.2.1.01,3]heptane
CID 146208377
3-chloro-3-ethyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 134896740

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane?
The IUPAC name of (1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane (CID 162911062) is (1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane.
What is the SMILES notation for (1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane?
The canonical SMILES for (1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane is C[C@]12C[C@@H]3CC[C@]14CC[C@H]2C[C@@H]4O3.
What is the InChIKey of (1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane?
The InChIKey is VGGSAEFRUODTIJ-NGDQXYMTSA-N. The full InChI is InChI=1S/C12H18O/c1-11-7-9-3-5-12(11)4-2-8(11)6-10(12)13-9/h8-10H,2-7H2,1H3/t8-,9-,10-,11+,12-/m0/s1.
What are the key properties of (1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane?
(1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane has a molecular weight of 178.27 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,9S,11R)-11-methyl-8-oxatetracyclo[5.3.2.04,9.04,11]dodecane is sourced from PubChem (CID 162911062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).