[1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate

C20H26O8 — CID 11524042

IUPAC[1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate
SMILESCOC(=O)OCC1=C(COC(=O)OC)[C@@H]2C[C@H]1[C@H]1C(C(OC(C)=O)=C(C)C)[C@H]12
InChIInChI=1S/C20H26O8/c1-9(2)18(28-10(3)21)17-15-11-6-12(16(15)17)14(8-27-20(23)25-5)13(11)7-26-19(22)24-4/h11-12,15-17H,6-8H2,1-5H3/t11-,12+,15-,16+,17?
InChIKeyHJMZCYAIFCJSCK-WBQAGZKKSA-N
MW394.42 g/mol
LogP3.22
Rot. Bonds6

About [1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate

[1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate (PubChem CID 11524042) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is [1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate.

Molecular Properties

Compound Name[1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate
PubChem CID11524042
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name[1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate
SMILESCOC(=O)OCC1=C(COC(=O)OC)[C@@H]2C[C@H]1[C@H]1C(C(OC(C)=O)=C(C)C)[C@H]12
InChIInChI=1S/C20H26O8/c1-9(2)18(28-10(3)21)17-15-11-6-12(16(15)17)14(8-27-20(23)25-5)13(11)7-26-19(22)24-4/h11-12,15-17H,6-8H2,1-5H3/t11-,12+,15-,16+,17?
InChIKeyHJMZCYAIFCJSCK-WBQAGZKKSA-N
XLogP3.22
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate with MolForge

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Related Compounds

[1-[(1R,2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate
CID 11687454
[1-[(1R,2R,3S,4S,5R,6S)-6-acetyl-3-tricyclo[3.2.1.02,4]octanyl]-2-methylprop-1-enyl] acetate
CID 11658976
[8-(acetyloxymethyl)-7-tricyclo[4.2.2.02,5]dec-7-enyl]methyl acetate
CID 102578819
dimethyl 2-[(1S,4R)-3-(acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propanedioate
CID 101098253
methyl (9-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl carbonate
CID 156801086
cyclopropylmethyl methyl carbonate
CID 54535586
methyl 2-(trimethyl-λ4-sulfanyl)ethyl carbonate
CID 155022771
methyl 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)propanoate
CID 64829837
ethyl methyl carbonate;4-methyl-1,3-dioxolan-2-one
CID 135304393
methyl (1-methylimidazol-4-yl)methyl carbonate
CID 89314000
methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891347
2-cyclopentylethyl methyl carbonate
CID 66771150

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate?
The IUPAC name of [1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate (CID 11524042) is [1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate.
What is the SMILES notation for [1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate?
The canonical SMILES for [1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate is COC(=O)OCC1=C(COC(=O)OC)[C@@H]2C[C@H]1[C@H]1C(C(OC(C)=O)=C(C)C)[C@H]12.
What is the InChIKey of [1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate?
The InChIKey is HJMZCYAIFCJSCK-WBQAGZKKSA-N. The full InChI is InChI=1S/C20H26O8/c1-9(2)18(28-10(3)21)17-15-11-6-12(16(15)17)14(8-27-20(23)25-5)13(11)7-26-19(22)24-4/h11-12,15-17H,6-8H2,1-5H3/t11-,12+,15-,16+,17?.
What are the key properties of [1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate?
[1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate has a molecular weight of 394.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,2S,4R,5R)-6,7-bis(methoxycarbonyloxymethyl)-3-tricyclo[3.2.1.02,4]oct-6-enyl]-2-methylprop-1-enyl] acetate is sourced from PubChem (CID 11524042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).