[(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate

C42H36O10 — CID 16741797

IUPAC[(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate
SMILESO=C(OCC1=C[C@@H]2[C@@H]([C@@H]3C=C[C@@]2(COC(=O)c2ccccc2)[C@@H](O)[C@@H]3OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C42H36O10/c43-34-30(24-49-38(45)26-13-5-1-6-14-26)23-32-33(36(34)52-41(48)29-19-11-4-12-20-29)31-21-22-42(32,25-50-39(46)27-15-7-2-8-16-27)37(44)35(31)51-40(47)28-17-9-3-10-18-28/h1-23,31-37,43-44H,24-25H2/t31-,32+,33+,34+,35+,36+,37-,42-/m0/s1
InChIKeyZBTXOBXQJKWFPD-HAZXMTQPSA-N
MW700.74 g/mol
LogP5.23
Rot. Bonds10

About [(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate

[(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate (PubChem CID 16741797) has the molecular formula C42H36O10 and a molecular weight of 700.74 g/mol. Its IUPAC name is [(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate
PubChem CID16741797
Molecular FormulaC42H36O10
Molecular Weight700.74 g/mol
Exact Mass700.23
IUPAC Name[(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate
SMILESO=C(OCC1=C[C@@H]2[C@@H]([C@@H]3C=C[C@@]2(COC(=O)c2ccccc2)[C@@H](O)[C@@H]3OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChIInChI=1S/C42H36O10/c43-34-30(24-49-38(45)26-13-5-1-6-14-26)23-32-33(36(34)52-41(48)29-19-11-4-12-20-29)31-21-22-42(32,25-50-39(46)27-15-7-2-8-16-27)37(44)35(31)51-40(47)28-17-9-3-10-18-28/h1-23,31-37,43-44H,24-25H2/t31-,32+,33+,34+,35+,36+,37-,42-/m0/s1
InChIKeyZBTXOBXQJKWFPD-HAZXMTQPSA-N
XLogP5.23
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate with MolForge

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Related Compounds

[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
CID 51693964
(5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
CID 14186980
(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
CID 72666659
(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
CID 14890279
[(1R,4S,5R,6R)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
CID 101407914
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate
CID 16741796
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate
CID 155567696
[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
CID 102584787

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate?
The IUPAC name of [(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate (CID 16741797) is [(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate.
What is the SMILES notation for [(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate?
The canonical SMILES for [(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate is O=C(OCC1=C[C@@H]2[C@@H]([C@@H]3C=C[C@@]2(COC(=O)c2ccccc2)[C@@H](O)[C@@H]3OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate?
The InChIKey is ZBTXOBXQJKWFPD-HAZXMTQPSA-N. The full InChI is InChI=1S/C42H36O10/c43-34-30(24-49-38(45)26-13-5-1-6-14-26)23-32-33(36(34)52-41(48)29-19-11-4-12-20-29)31-21-22-42(32,25-50-39(46)27-15-7-2-8-16-27)37(44)35(31)51-40(47)28-17-9-3-10-18-28/h1-23,31-37,43-44H,24-25H2/t31-,32+,33+,34+,35+,36+,37-,42-/m0/s1.
What are the key properties of [(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate?
[(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate has a molecular weight of 700.74 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate is sourced from PubChem (CID 16741797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).