(1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one

C11H16O3 — CID 10954482

IUPAC(1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCOC[C@@H]1[C@H](COC)[C@@H]2C=C[C@H]1C2=O
InChIInChI=1S/C11H16O3/c1-13-5-9-7-3-4-8(11(7)12)10(9)6-14-2/h3-4,7-10H,5-6H2,1-2H3/t7-,8+,9+,10-
InChIKeyPNDXRSKYLQGCKL-FIRGSJFUSA-N
MW196.25 g/mol
LogP0.90
Rot. Bonds4

About (1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one

(1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one (PubChem CID 10954482) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name(1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
PubChem CID10954482
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCOC[C@@H]1[C@H](COC)[C@@H]2C=C[C@H]1C2=O
InChIInChI=1S/C11H16O3/c1-13-5-9-7-3-4-8(11(7)12)10(9)6-14-2/h3-4,7-10H,5-6H2,1-2H3/t7-,8+,9+,10-
InChIKeyPNDXRSKYLQGCKL-FIRGSJFUSA-N
XLogP0.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483
7-(Hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 363383
Bicyclo[2.2.1]hept-5-en-2-one, 7-(methoxymethyl)-
CID 4179838
diethyl (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 10955607
(1S,4R,7R)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 92286539
7-Syn-methoxymethylnorborn-5-en-2-one
CID 104372
3-O-ethyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 250473
7-(Dimethoxymethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 13977673
Dimethyl 7-oxobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 85369491
diethyl (1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 10944474
rel-2,3-Diethyl (1R,2S,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11096659
4-Oxatricyclo[5.2.1.02,6]dec-8-en-10-one
CID 15526521

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of (1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one (CID 10954482) is (1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for (1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for (1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one is COC[C@@H]1[C@H](COC)[C@@H]2C=C[C@H]1C2=O.
What is the InChIKey of (1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is PNDXRSKYLQGCKL-FIRGSJFUSA-N. The full InChI is InChI=1S/C11H16O3/c1-13-5-9-7-3-4-8(11(7)12)10(9)6-14-2/h3-4,7-10H,5-6H2,1-2H3/t7-,8+,9+,10-.
What are the key properties of (1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
(1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 196.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6R)-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 10954482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).