(1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one

C16H26O2 — CID 11807092

IUPAC(1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one
SMILESCOC[C@H]1C[C@@H]2C(=O)C(C)(C)C[C@@]23[C@H](C)CC[C@@H]13
InChIInChI=1S/C16H26O2/c1-10-5-6-12-11(8-18-4)7-13-14(17)15(2,3)9-16(10,12)13/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13-,16+/m1/s1
InChIKeyQWYLHICKYJTKQT-VBTGVMJWSA-N
MW250.38 g/mol
LogP3.30
Rot. Bonds2

About (1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one

(1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one (PubChem CID 11807092) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one.

Molecular Properties

Compound Name(1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one
PubChem CID11807092
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one
SMILESCOC[C@H]1C[C@@H]2C(=O)C(C)(C)C[C@@]23[C@H](C)CC[C@@H]13
InChIInChI=1S/C16H26O2/c1-10-5-6-12-11(8-18-4)7-13-14(17)15(2,3)9-16(10,12)13/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13-,16+/m1/s1
InChIKeyQWYLHICKYJTKQT-VBTGVMJWSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one?
The IUPAC name of (1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one (CID 11807092) is (1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one.
What is the SMILES notation for (1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one?
The canonical SMILES for (1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one is COC[C@H]1C[C@@H]2C(=O)C(C)(C)C[C@@]23[C@H](C)CC[C@@H]13.
What is the InChIKey of (1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one?
The InChIKey is QWYLHICKYJTKQT-VBTGVMJWSA-N. The full InChI is InChI=1S/C16H26O2/c1-10-5-6-12-11(8-18-4)7-13-14(17)15(2,3)9-16(10,12)13/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13-,16+/m1/s1.
What are the key properties of (1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one?
(1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one has a molecular weight of 250.38 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,8S,11R)-7-(methoxymethyl)-3,3,11-trimethyltricyclo[6.3.0.01,5]undecan-4-one is sourced from PubChem (CID 11807092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).