(1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one

C13H18O3 — CID 101188381

IUPAC(1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
SMILESC=C1C[C@]2(COCOC)C=CC(=O)[C@]1(C)C2
InChIInChI=1S/C13H18O3/c1-10-6-13(8-16-9-15-3)5-4-11(14)12(10,2)7-13/h4-5H,1,6-9H2,2-3H3/t12-,13-/m1/s1
InChIKeyLNCDCUKCVIXGOC-CHWSQXEVSA-N
MW222.28 g/mol
LogP2.09
Rot. Bonds4

About (1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one

(1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one (PubChem CID 101188381) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
PubChem CID101188381
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
SMILESC=C1C[C@]2(COCOC)C=CC(=O)[C@]1(C)C2
InChIInChI=1S/C13H18O3/c1-10-6-13(8-16-9-15-3)5-4-11(14)12(10,2)7-13/h4-5H,1,6-9H2,2-3H3/t12-,13-/m1/s1
InChIKeyLNCDCUKCVIXGOC-CHWSQXEVSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.09
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

(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 42605198
(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
1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 74818074
(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
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methyl-1-prop-2-enylbicyclo[3.2.1]octa-3,6-dien-2-one
CID 11032694

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one (CID 101188381) is (1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one is C=C1C[C@]2(COCOC)C=CC(=O)[C@]1(C)C2.
What is the InChIKey of (1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is LNCDCUKCVIXGOC-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18O3/c1-10-6-13(8-16-9-15-3)5-4-11(14)12(10,2)7-13/h4-5H,1,6-9H2,2-3H3/t12-,13-/m1/s1.
What are the key properties of (1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
(1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-(methoxymethoxymethyl)-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 101188381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).