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

C12H16O3 — CID 101145182

IUPAC(1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
SMILESC=C1C[C@@]2(COCOC)C=CC(=O)[C@H]1C2
InChIInChI=1S/C12H16O3/c1-9-5-12(7-15-8-14-2)4-3-11(13)10(9)6-12/h3-4,10H,1,5-8H2,2H3/t10-,12-/m0/s1
InChIKeyYHEKXRQOXSOGHI-JQWIXIFHSA-N
MW208.26 g/mol
LogP1.70
Rot. Bonds4

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

(1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one (PubChem CID 101145182) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
PubChem CID101145182
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
SMILESC=C1C[C@@]2(COCOC)C=CC(=O)[C@H]1C2
InChIInChI=1S/C12H16O3/c1-9-5-12(7-15-8-14-2)4-3-11(13)10(9)6-12/h3-4,10H,1,5-8H2,2H3/t10-,12-/m0/s1
InChIKeyYHEKXRQOXSOGHI-JQWIXIFHSA-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

(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
6-(Methoxymethoxy)bicyclo[3.2.1]oct-3-en-2-one
CID 72750642
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 163679039
(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 (1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one (CID 101145182) is (1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one is C=C1C[C@@]2(COCOC)C=CC(=O)[C@H]1C2.
What is the InChIKey of (1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is YHEKXRQOXSOGHI-JQWIXIFHSA-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/h3-4,10H,1,5-8H2,2H3/t10-,12-/m0/s1.
What are the key properties of (1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-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 (1S,5R)-5-(methoxymethoxymethyl)-7-methylidenebicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 101145182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).