[(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate

C20H26O8 — CID 135012892

IUPAC[(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
SMILESCOC(=O)OCC1=C(COC(=O)OC)C2CC1C=C(C=C(C)C)[C@H]2OC(C)=O
InChIInChI=1S/C20H26O8/c1-11(2)6-14-7-13-8-15(18(14)28-12(3)21)17(10-27-20(23)25-5)16(13)9-26-19(22)24-4/h6-7,13,15,18H,8-10H2,1-5H3/t13?,15?,18-/m1/s1
InChIKeyQDQLULGOXRUAPY-LEHRNKBSSA-N
MW394.42 g/mol
LogP3.32
Rot. Bonds6

About [(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate

[(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate (PubChem CID 135012892) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate.

Molecular Properties

Compound Name[(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
PubChem CID135012892
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name[(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
SMILESCOC(=O)OCC1=C(COC(=O)OC)C2CC1C=C(C=C(C)C)[C@H]2OC(C)=O
InChIInChI=1S/C20H26O8/c1-11(2)6-14-7-13-8-15(18(14)28-12(3)21)17(10-27-20(23)25-5)16(13)9-26-19(22)24-4/h6-7,13,15,18H,8-10H2,1-5H3/t13?,15?,18-/m1/s1
InChIKeyQDQLULGOXRUAPY-LEHRNKBSSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate
CID 102386260
[(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate
CID 135012891
[(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]oct-3-enyl] acetate
CID 135038330
[(2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,6',7'-trimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-4'-yl]methyl acetate
CID 89849336
(5-methoxy-4-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl) 2-methylbutanoate
CID 164097017
[(1R,2S,5S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]oct-3-enyl] acetate
CID 24887620

Frequently Asked Questions

What is the IUPAC name of [(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The IUPAC name of [(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate (CID 135012892) is [(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate.
What is the SMILES notation for [(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The canonical SMILES for [(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate is COC(=O)OCC1=C(COC(=O)OC)C2CC1C=C(C=C(C)C)[C@H]2OC(C)=O.
What is the InChIKey of [(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The InChIKey is QDQLULGOXRUAPY-LEHRNKBSSA-N. The full InChI is InChI=1S/C20H26O8/c1-11(2)6-14-7-13-8-15(18(14)28-12(3)21)17(10-27-20(23)25-5)16(13)9-26-19(22)24-4/h6-7,13,15,18H,8-10H2,1-5H3/t13?,15?,18-/m1/s1.
What are the key properties of [(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
[(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate has a molecular weight of 394.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6,7-bis(methoxycarbonyloxymethyl)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate is sourced from PubChem (CID 135012892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).