methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate

C9H12O4 — CID 59046590

IUPACmethyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate
SMILESCOC(=O)OCC1CC2C=CC1O2
InChIInChI=1S/C9H12O4/c1-11-9(10)12-5-6-4-7-2-3-8(6)13-7/h2-3,6-8H,4-5H2,1H3
InChIKeyCYSBKEPFCDIGDO-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.11
Rot. Bonds2

About methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate

methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate (PubChem CID 59046590) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate.

Molecular Properties

Compound Namemethyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate
PubChem CID59046590
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate
SMILESCOC(=O)OCC1CC2C=CC1O2
InChIInChI=1S/C9H12O4/c1-11-9(10)12-5-6-4-7-2-3-8(6)13-7/h2-3,6-8H,4-5H2,1H3
InChIKeyCYSBKEPFCDIGDO-UHFFFAOYSA-N
XLogP1.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(Acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl acetate
CID 13637719
(1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 11805420
5,6-Dimethoxymethyl-7-oxanorbornene
CID 12161673
5-Methoxymethyl-7-oxa-2-norbornene
CID 22600968
Tert-butyl [3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] carbonate
CID 22618966
5-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 91147298
5-Methylmethoxy-7-oxanorbornene
CID 129694623
methyl (1R,2R,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134937645
methyl (1R,2S,4R)-1-methoxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134986264
(1R,4R)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 135020119
(5S,6R)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 135026317
(3aR,4R,6aS)-4-(butoxymethyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-2-one
CID 135057246

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate?
The IUPAC name of methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate (CID 59046590) is methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate.
What is the SMILES notation for methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate?
The canonical SMILES for methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate is COC(=O)OCC1CC2C=CC1O2.
What is the InChIKey of methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate?
The InChIKey is CYSBKEPFCDIGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-9(10)12-5-6-4-7-2-3-8(6)13-7/h2-3,6-8H,4-5H2,1H3.
What are the key properties of methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate?
methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate has a molecular weight of 184.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl carbonate is sourced from PubChem (CID 59046590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).