(1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one

C12H16O3 — CID 10943692

IUPAC(1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOCOC[C@]12C=CC(=O)[C@H](C1)C(C)=C2
InChIInChI=1S/C12H16O3/c1-9-5-12(7-15-8-14-2)4-3-11(13)10(9)6-12/h3-5,10H,6-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyXHUWSZFSTSBCEX-PWSUYJOCSA-N
MW208.26 g/mol
LogP1.70
Rot. Bonds4

About (1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one

(1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 10943692) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID10943692
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOCOC[C@]12C=CC(=O)[C@H](C1)C(C)=C2
InChIInChI=1S/C12H16O3/c1-9-5-12(7-15-8-14-2)4-3-11(13)10(9)6-12/h3-5,10H,6-8H2,1-2H3/t10-,12+/m1/s1
InChIKeyXHUWSZFSTSBCEX-PWSUYJOCSA-N
XLogP1.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(Methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 11106996
4-(Dimethoxymethyl)-3,4-dimethyl-2-cyclohexen-1-one
CID 554374
4-(Dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 13374312
(1R,5S)-5-(methoxymethoxymethyl)-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one
CID 10857060
(1R,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10878364
(1R,5S)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10922099
4-(Methoxymethoxymethyl)-6-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 10933112
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one
CID 11032694
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one
CID 11139110
(E)-1-(1,3-dioxan-2-yl)-3,7-dimethyloct-5-en-4-one
CID 11241925
4-(Methoxymethoxymethyl)-4-prop-2-enylcyclohex-2-en-1-one
CID 11745892
4-[2-(Methoxymethoxy)ethyl]-6-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 11770519

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one (CID 10943692) is (1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one is COCOC[C@]12C=CC(=O)[C@H](C1)C(C)=C2.
What is the InChIKey of (1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is XHUWSZFSTSBCEX-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H16O3/c1-9-5-12(7-15-8-14-2)4-3-11(13)10(9)6-12/h3-5,10H,6-8H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one?
(1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 10943692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).