(1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one

C16H22O3 — CID 11807489

IUPAC(1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
SMILESC=CC[C@]12C[C@](CCOCOC)(C=CC1=O)CC2=C
InChIInChI=1S/C16H22O3/c1-4-6-16-11-15(10-13(16)2,7-5-14(16)17)8-9-19-12-18-3/h4-5,7H,1-2,6,8-12H2,3H3/t15-,16+/m0/s1
InChIKeyCHMXCMVBYUXGEJ-JKSUJKDBSA-N
MW262.35 g/mol
LogP3.03
Rot. Bonds7

About (1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one

(1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 11807489) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID11807489
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
SMILESC=CC[C@]12C[C@](CCOCOC)(C=CC1=O)CC2=C
InChIInChI=1S/C16H22O3/c1-4-6-16-11-15(10-13(16)2,7-5-14(16)17)8-9-19-12-18-3/h4-5,7H,1-2,6,8-12H2,3H3/t15-,16+/m0/s1
InChIKeyCHMXCMVBYUXGEJ-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

3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate
CID 10540425
(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
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
(1R,5R)-7-methylidene-5-(2-trimethylsilylethoxymethoxymethyl)bicyclo[3.2.1]oct-3-en-2-one
CID 24808689
(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
CID 135045465
methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate
CID 135067707
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
1-[1-[(5S)-5-(methoxymethoxy)cyclohexen-1-yl]cyclopentyl]pentan-1-one
CID 134231806
ethane;3-[(2Z,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]-7,9-dioxaspiro[4.5]decan-4-one
CID 144486995
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 163679039
(1R,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10878364

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one (CID 11807489) is (1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one is C=CC[C@]12C[C@](CCOCOC)(C=CC1=O)CC2=C.
What is the InChIKey of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is CHMXCMVBYUXGEJ-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/h4-5,7H,1-2,6,8-12H2,3H3/t15-,16+/m0/s1.
What are the key properties of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one?
(1R,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-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,5R)-5-[2-(methoxymethoxy)ethyl]-7-methylidene-1-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 11807489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).