(1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one

C14H20O3 — CID 11139110

IUPAC(1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOCOCC[C@]12C=CC(=O)[C@](C)(C1)C(C)=C2
InChIInChI=1S/C14H20O3/c1-11-8-14(6-7-17-10-16-3)5-4-12(15)13(11,2)9-14/h4-5,8H,6-7,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyXCLSUVTZEOTAEX-KGLIPLIRSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds5

About (1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one

(1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 11139110) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID11139110
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOCOCC[C@]12C=CC(=O)[C@](C)(C1)C(C)=C2
InChIInChI=1S/C14H20O3/c1-11-8-14(6-7-17-10-16-3)5-4-12(15)13(11,2)9-14/h4-5,8H,6-7,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyXCLSUVTZEOTAEX-KGLIPLIRSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
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

(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
4-[2-(Methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 11106996
4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 139249584
(4R)-4-[2-(methoxymethoxy)ethyl]cyclohex-2-en-1-one
CID 162418960
4-(Dimethoxymethyl)-3,4-dimethyl-2-cyclohexen-1-one
CID 554374
(5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 11066324
5-[2-(Methoxymethoxy)ethyl]-4,5-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde
CID 91051973
(6R)-6-(4,4-dimethoxybutyl)-3-methylcyclohex-2-en-1-one
CID 10775631
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one (CID 11139110) is (1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one is COCOCC[C@]12C=CC(=O)[C@](C)(C1)C(C)=C2.
What is the InChIKey of (1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is XCLSUVTZEOTAEX-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H20O3/c1-11-8-14(6-7-17-10-16-3)5-4-12(15)13(11,2)9-14/h4-5,8H,6-7,9-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one?
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 11139110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).