[(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

C30H38O12 — CID 162885790

IUPAC[(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)[C@@]3(OC2(C)C)[C@H](C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(CO)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H38O12/c1-15-13-21(37-16(2)32)24(39-18(4)34)29(14-31)26(41-27(36)20-11-9-8-10-12-20)23(38-17(3)33)22-25(40-19(5)35)30(15,29)42-28(22,6)7/h8-12,15,21-26,31H,13-14H2,1-7H3/t15-,21-,22+,23-,24-,25+,26+,29+,30+/m1/s1
InChIKeyWBPCDFQDJNMSIL-PLWMUYQMSA-N
MW590.62 g/mol
LogP2.13
Rot. Bonds7

About [(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 162885790) has the molecular formula C30H38O12 and a molecular weight of 590.62 g/mol. Its IUPAC name is [(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID162885790
Molecular FormulaC30H38O12
Molecular Weight590.62 g/mol
Exact Mass590.24
IUPAC Name[(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)[C@@]3(OC2(C)C)[C@H](C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(CO)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H38O12/c1-15-13-21(37-16(2)32)24(39-18(4)34)29(14-31)26(41-27(36)20-11-9-8-10-12-20)23(38-17(3)33)22-25(40-19(5)35)30(15,29)42-28(22,6)7/h8-12,15,21-26,31H,13-14H2,1-7H3/t15-,21-,22+,23-,24-,25+,26+,29+,30+/m1/s1
InChIKeyWBPCDFQDJNMSIL-PLWMUYQMSA-N
XLogP2.13
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.62
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate with MolForge

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Related Compounds

[(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
CID 163011326
[12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
CID 75026315
[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
CID 102401512
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-5,7-dibenzoyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 14828977
[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 14431360
[(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
CID 162874081
(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 74348485
[5,12-diacetyloxy-4-benzoyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 569216
(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
CID 75070250
[(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163002344
(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 14828967
[(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162959314

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The IUPAC name of [(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 162885790) is [(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.
What is the SMILES notation for [(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The canonical SMILES for [(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)[C@@]3(OC2(C)C)[C@H](C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(CO)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is WBPCDFQDJNMSIL-PLWMUYQMSA-N. The full InChI is InChI=1S/C30H38O12/c1-15-13-21(37-16(2)32)24(39-18(4)34)29(14-31)26(41-27(36)20-11-9-8-10-12-20)23(38-17(3)33)22-25(40-19(5)35)30(15,29)42-28(22,6)7/h8-12,15,21-26,31H,13-14H2,1-7H3/t15-,21-,22+,23-,24-,25+,26+,29+,30+/m1/s1.
What are the key properties of [(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 590.62 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 162885790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).