[(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate

C15H22O5 — CID 101084791

IUPAC[(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C[C@H]2[C@@H](C[C@H]1OCOC)C2(C)C
InChIInChI=1S/C15H22O5/c1-5-6-18-14(16)20-13-8-11-10(15(11,2)3)7-12(13)19-9-17-4/h5,8,10-12H,1,6-7,9H2,2-4H3/t10-,11+,12-/m1/s1
InChIKeyJHKSETDWSCCVNN-GRYCIOLGSA-N
MW282.34 g/mol
LogP2.87
Rot. Bonds6

About [(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate

[(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate (PubChem CID 101084791) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is [(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate
PubChem CID101084791
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name[(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C[C@H]2[C@@H](C[C@H]1OCOC)C2(C)C
InChIInChI=1S/C15H22O5/c1-5-6-18-14(16)20-13-8-11-10(15(11,2)3)7-12(13)19-9-17-4/h5,8,10-12H,1,6-7,9H2,2-4H3/t10-,11+,12-/m1/s1
InChIKeyJHKSETDWSCCVNN-GRYCIOLGSA-N
XLogP2.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate
CID 19425319
(2-ethyl-6,6-dimethylcyclohex-2-en-1-yl) prop-2-enyl carbonate
CID 70561964
[(1E)-2-methylcycloocten-1-yl] prop-2-enyl carbonate
CID 45097845
cis-(1R,2R)-1-ethenyl-2-[(1S,4R,6R)-4-methoxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl]cyclohexan-1-ol
CID 14468530
[3-[tert-butyl(dimethyl)silyl]oxycyclohepten-1-yl] prop-2-enyl carbonate
CID 117070940
[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate
CID 13439759
(2-prop-2-enoxycarbonyloxycyclobutyl) prop-2-enyl carbonate
CID 67366069
(3-hydroxy-5-methoxyphenyl) prop-2-enyl carbonate
CID 15162806
(1-propan-2-yl-1H-inden-2-yl) prop-2-enyl carbonate
CID 57412858
bis(prop-2-enyl) carbonate;ethene
CID 87465968
trans-(2S,3R)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53341825
trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53343978

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate?
The IUPAC name of [(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate (CID 101084791) is [(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate.
What is the SMILES notation for [(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate?
The canonical SMILES for [(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate is C=CCOC(=O)OC1=C[C@H]2[C@@H](C[C@H]1OCOC)C2(C)C.
What is the InChIKey of [(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate?
The InChIKey is JHKSETDWSCCVNN-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-6-18-14(16)20-13-8-11-10(15(11,2)3)7-12(13)19-9-17-4/h5,8,10-12H,1,6-7,9H2,2-4H3/t10-,11+,12-/m1/s1.
What are the key properties of [(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate?
[(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate has a molecular weight of 282.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate is sourced from PubChem (CID 101084791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).