(1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one

C16H26O2 — CID 10634451

IUPAC(1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one
SMILESCO[C@H]1CC(C)(C)[C@@H]2CC[C@]3(C)C[C@]12CCC3=O
InChIInChI=1S/C16H26O2/c1-14(2)9-13(18-4)16-8-6-12(17)15(3,10-16)7-5-11(14)16/h11,13H,5-10H2,1-4H3/t11-,13-,15+,16-/m0/s1
InChIKeyOPOZLLBXDVIYTB-YUDUHTQSSA-N
MW250.38 g/mol
LogP3.59
Rot. Bonds1

About (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one

(1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one (PubChem CID 10634451) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one.

Molecular Properties

Compound Name(1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one
PubChem CID10634451
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one
SMILESCO[C@H]1CC(C)(C)[C@@H]2CC[C@]3(C)C[C@]12CCC3=O
InChIInChI=1S/C16H26O2/c1-14(2)9-13(18-4)16-8-6-12(17)15(3,10-16)7-5-11(14)16/h11,13H,5-10H2,1-4H3/t11-,13-,15+,16-/m0/s1
InChIKeyOPOZLLBXDVIYTB-YUDUHTQSSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one?
The IUPAC name of (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one (CID 10634451) is (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one.
What is the SMILES notation for (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one?
The canonical SMILES for (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one is CO[C@H]1CC(C)(C)[C@@H]2CC[C@]3(C)C[C@]12CCC3=O.
What is the InChIKey of (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one?
The InChIKey is OPOZLLBXDVIYTB-YUDUHTQSSA-N. The full InChI is InChI=1S/C16H26O2/c1-14(2)9-13(18-4)16-8-6-12(17)15(3,10-16)7-5-11(14)16/h11,13H,5-10H2,1-4H3/t11-,13-,15+,16-/m0/s1.
What are the key properties of (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one?
(1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one has a molecular weight of 250.38 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one is sourced from PubChem (CID 10634451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).