(1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one

C16H24O3 — CID 11844449

IUPAC(1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
SMILESCO[C@]12COC(C)(C)C3CC[C@](C)(C=CC1=O)C[C@@H]32
InChIInChI=1S/C16H24O3/c1-14(2)11-5-7-15(3)8-6-13(17)16(18-4,10-19-14)12(11)9-15/h6,8,11-12H,5,7,9-10H2,1-4H3/t11?,12-,15+,16-/m0/s1
InChIKeyANZVOFKLXQQWOO-GVLGWVKGSA-N
MW264.36 g/mol
LogP2.74
Rot. Bonds1

About (1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one

(1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one (PubChem CID 11844449) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one.

Molecular Properties

Compound Name(1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
PubChem CID11844449
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
SMILESCO[C@]12COC(C)(C)C3CC[C@](C)(C=CC1=O)C[C@@H]32
InChIInChI=1S/C16H24O3/c1-14(2)11-5-7-15(3)8-6-13(17)16(18-4,10-19-14)12(11)9-15/h6,8,11-12H,5,7,9-10H2,1-4H3/t11?,12-,15+,16-/m0/s1
InChIKeyANZVOFKLXQQWOO-GVLGWVKGSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,8S,13S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134840147
(1S,8R)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134856813
(1S,8S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134964172
(1S,4R,8S,13S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 44185196
(1S,4R,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 101401092
(1S,4R,8R,13S)-8-hydroxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 101488072

Frequently Asked Questions

What is the IUPAC name of (1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one?
The IUPAC name of (1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one (CID 11844449) is (1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one.
What is the SMILES notation for (1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one?
The canonical SMILES for (1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one is CO[C@]12COC(C)(C)C3CC[C@](C)(C=CC1=O)C[C@@H]32.
What is the InChIKey of (1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one?
The InChIKey is ANZVOFKLXQQWOO-GVLGWVKGSA-N. The full InChI is InChI=1S/C16H24O3/c1-14(2)11-5-7-15(3)8-6-13(17)16(18-4,10-19-14)12(11)9-15/h6,8,11-12H,5,7,9-10H2,1-4H3/t11?,12-,15+,16-/m0/s1.
What are the key properties of (1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one?
(1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one has a molecular weight of 264.36 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,13S)-8-methoxy-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one is sourced from PubChem (CID 11844449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).