[(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate

C20H26O6 — CID 135012891

IUPAC[(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)C2CC1C=C(C=C(C)C)[C@H]2OC(C)=O
InChIInChI=1S/C20H26O6/c1-11(2)6-16-7-15-8-17(20(16)26-14(5)23)19(10-25-13(4)22)18(15)9-24-12(3)21/h6-7,15,17,20H,8-10H2,1-5H3/t15?,17?,20-/m1/s1
InChIKeyLBSAYBZWZCKKLQ-MKJPBZQASA-N
MW362.42 g/mol
LogP2.88
Rot. Bonds6

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

[(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate (PubChem CID 135012891) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate
PubChem CID135012891
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)C2CC1C=C(C=C(C)C)[C@H]2OC(C)=O
InChIInChI=1S/C20H26O6/c1-11(2)6-16-7-15-8-17(20(16)26-14(5)23)19(10-25-13(4)22)18(15)9-24-12(3)21/h6-7,15,17,20H,8-10H2,1-5H3/t15?,17?,20-/m1/s1
InChIKeyLBSAYBZWZCKKLQ-MKJPBZQASA-N
XLogP2.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Coralloidin A
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[(1R,2Z,4Z,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate?
The IUPAC name of [(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate (CID 135012891) is [(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate?
The canonical SMILES for [(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate is CC(=O)OCC1=C(COC(C)=O)C2CC1C=C(C=C(C)C)[C@H]2OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate?
The InChIKey is LBSAYBZWZCKKLQ-MKJPBZQASA-N. The full InChI is InChI=1S/C20H26O6/c1-11(2)6-16-7-15-8-17(20(16)26-14(5)23)19(10-25-13(4)22)18(15)9-24-12(3)21/h6-7,15,17,20H,8-10H2,1-5H3/t15?,17?,20-/m1/s1.
What are the key properties of [(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate?
[(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate has a molecular weight of 362.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate is sourced from PubChem (CID 135012891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).