[(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

C29H34O7 — CID 100929737

IUPAC[(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCC1(C)O[C@]23[C@H](O)[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(=O)c1ccccc1)CC[C@]3(C)O
InChIInChI=1S/C29H34O7/c1-26(2)20-17-22(35-25(32)19-13-9-6-10-14-19)28(4)21(34-24(31)18-11-7-5-8-12-18)15-16-27(3,33)29(28,36-26)23(20)30/h5-14,20-23,30,33H,15-17H2,1-4H3/t20-,21+,22+,23-,27+,28+,29+/m1/s1
InChIKeySKDHDLDJUMQXEN-WLQGXWSUSA-N
MW494.58 g/mol
LogP3.92
Rot. Bonds4

About [(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

[(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (PubChem CID 100929737) has the molecular formula C29H34O7 and a molecular weight of 494.58 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID100929737
Molecular FormulaC29H34O7
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Name[(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCC1(C)O[C@]23[C@H](O)[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(=O)c1ccccc1)CC[C@]3(C)O
InChIInChI=1S/C29H34O7/c1-26(2)20-17-22(35-25(32)19-13-9-6-10-14-19)28(4)21(34-24(31)18-11-7-5-8-12-18)15-16-27(3,33)29(28,36-26)23(20)30/h5-14,20-23,30,33H,15-17H2,1-4H3/t20-,21+,22+,23-,27+,28+,29+/m1/s1
InChIKeySKDHDLDJUMQXEN-WLQGXWSUSA-N
XLogP3.92
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate with MolForge

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Related Compounds

[(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
CID 5322008
[12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 162859550
[(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
CID 56677247
[(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 122187057
[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
CID 163044679
[(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate
CID 46196425
[(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-2,3,12-trihydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 162930820
[(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
[(1R,2S,5S,6S,7S,9R)-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163028259
[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 15785657
[(1S,2S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-5,12-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 102583508
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The IUPAC name of [(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (CID 100929737) is [(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.
What is the SMILES notation for [(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The canonical SMILES for [(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is CC1(C)O[C@]23[C@H](O)[C@H]1C[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(=O)c1ccccc1)CC[C@]3(C)O.
What is the InChIKey of [(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The InChIKey is SKDHDLDJUMQXEN-WLQGXWSUSA-N. The full InChI is InChI=1S/C29H34O7/c1-26(2)20-17-22(35-25(32)19-13-9-6-10-14-19)28(4)21(34-24(31)18-11-7-5-8-12-18)15-16-27(3,33)29(28,36-26)23(20)30/h5-14,20-23,30,33H,15-17H2,1-4H3/t20-,21+,22+,23-,27+,28+,29+/m1/s1.
What are the key properties of [(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
[(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate has a molecular weight of 494.58 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is sourced from PubChem (CID 100929737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).