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

C16H22O3 — CID 11032694

IUPAC(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one
SMILESC=CC[C@]12C[C@](CCOCOC)(C=CC1=O)C=C2C
InChIInChI=1S/C16H22O3/c1-4-6-16-11-15(10-13(16)2,7-5-14(16)17)8-9-19-12-18-3/h4-5,7,10H,1,6,8-9,11-12H2,2-3H3/t15-,16+/m0/s1
InChIKeyPWWVGKMAVKKEMH-JKSUJKDBSA-N
MW262.35 g/mol
LogP3.03
Rot. Bonds7

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

(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 11032694) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID11032694
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one
SMILESC=CC[C@]12C[C@](CCOCOC)(C=CC1=O)C=C2C
InChIInChI=1S/C16H22O3/c1-4-6-16-11-15(10-13(16)2,7-5-14(16)17)8-9-19-12-18-3/h4-5,7,10H,1,6,8-9,11-12H2,2-3H3/t15-,16+/m0/s1
InChIKeyPWWVGKMAVKKEMH-JKSUJKDBSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.03
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
(1R,5R)-7-methylidene-5-(2-trimethylsilylethoxymethoxymethyl)bicyclo[3.2.1]oct-3-en-2-one
CID 24808689
(4R)-4-[2-(methoxymethoxy)ethyl]cyclohex-2-en-1-one
CID 162418960
(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
(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,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one
CID 10890678
(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-(methoxymethoxymethyl)-7-methylbicyclo[3.2.1]octa-3,6-dien-2-one
CID 10943692

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one (CID 11032694) is (1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one is C=CC[C@]12C[C@](CCOCOC)(C=CC1=O)C=C2C.
What is the InChIKey of (1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is PWWVGKMAVKKEMH-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-6-16-11-15(10-13(16)2,7-5-14(16)17)8-9-19-12-18-3/h4-5,7,10H,1,6,8-9,11-12H2,2-3H3/t15-,16+/m0/s1.
What are the key properties of (1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one?
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.03, 7 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]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 11032694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).