[2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

C34H44O8 — CID 163068104

IUPAC[2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
SMILESC=C(C)OC1C2C(OCc3ccccc3)C(OCc3ccccc3)C3(COC(C)=O)C(O)CCC(C)(O)C13OC2(C)C
InChIInChI=1S/C34H44O8/c1-22(2)41-29-27-28(38-19-24-13-9-7-10-14-24)30(39-20-25-15-11-8-12-16-25)33(21-40-23(3)35)26(36)17-18-32(6,37)34(29,33)42-31(27,4)5/h7-16,26-30,36-37H,1,17-21H2,2-6H3
InChIKeyADYPYXUVXNIRMH-UHFFFAOYSA-N
MW580.72 g/mol
LogP4.71
Rot. Bonds10

About [2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

[2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (PubChem CID 163068104) has the molecular formula C34H44O8 and a molecular weight of 580.72 g/mol. Its IUPAC name is [2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.

Molecular Properties

Compound Name[2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
PubChem CID163068104
Molecular FormulaC34H44O8
Molecular Weight580.72 g/mol
Exact Mass580.30
IUPAC Name[2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
SMILESC=C(C)OC1C2C(OCc3ccccc3)C(OCc3ccccc3)C3(COC(C)=O)C(O)CCC(C)(O)C13OC2(C)C
InChIInChI=1S/C34H44O8/c1-22(2)41-29-27-28(38-19-24-13-9-7-10-14-24)30(39-20-25-15-11-8-12-16-25)33(21-40-23(3)35)26(36)17-18-32(6,37)34(29,33)42-31(27,4)5/h7-16,26-30,36-37H,1,17-21H2,2-6H3
InChIKeyADYPYXUVXNIRMH-UHFFFAOYSA-N
XLogP4.71
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate with MolForge

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Related Compounds

[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 162844333
[(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 162860896
[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 10483542
[(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 102401939
[(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163042597
[(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 102075765
[(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 162963374
[(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
CID 163031022
[(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162999802
[7,8,12-triacetyloxy-6-(acetyloxymethyl)-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
CID 162972722
[(1S,2S,5S,6S,7R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
CID 11398844
[(2S,5S,7S,8R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
CID 5322135

Frequently Asked Questions

What is the IUPAC name of [2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The IUPAC name of [2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (CID 163068104) is [2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.
What is the SMILES notation for [2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The canonical SMILES for [2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is C=C(C)OC1C2C(OCc3ccccc3)C(OCc3ccccc3)C3(COC(C)=O)C(O)CCC(C)(O)C13OC2(C)C.
What is the InChIKey of [2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The InChIKey is ADYPYXUVXNIRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O8/c1-22(2)41-29-27-28(38-19-24-13-9-7-10-14-24)30(39-20-25-15-11-8-12-16-25)33(21-40-23(3)35)26(36)17-18-32(6,37)34(29,33)42-31(27,4)5/h7-16,26-30,36-37H,1,17-21H2,2-6H3.
What are the key properties of [2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
[2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate has a molecular weight of 580.72 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dihydroxy-2,10,10-trimethyl-7,8-bis(phenylmethoxy)-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is sourced from PubChem (CID 163068104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).