[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

C23H32O12 — CID 11071130

IUPAC[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C23H32O12/c1-10(24)31-9-22-18(33-12(3)26)14(32-11(2)25)8-21(7,30)23(22)17(29)15(20(5,6)35-23)16(28)19(22)34-13(4)27/h14-15,17-19,29-30H,8-9H2,1-7H3/t14-,15+,17+,18-,19+,21-,22-,23-/m0/s1
InChIKeyYKMBUOCGIIAMJY-CQDPYAFZSA-N
MW500.50 g/mol
LogP-0.41
Rot. Bonds5

About [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (PubChem CID 11071130) has the molecular formula C23H32O12 and a molecular weight of 500.50 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
PubChem CID11071130
Molecular FormulaC23H32O12
Molecular Weight500.50 g/mol
Exact Mass500.19
IUPAC Name[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C23H32O12/c1-10(24)31-9-22-18(33-12(3)26)14(32-11(2)25)8-21(7,30)23(22)17(29)15(20(5,6)35-23)16(28)19(22)34-13(4)27/h14-15,17-19,29-30H,8-9H2,1-7H3/t14-,15+,17+,18-,19+,21-,22-,23-/m0/s1
InChIKeyYKMBUOCGIIAMJY-CQDPYAFZSA-N
XLogP-0.41
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The IUPAC name of [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (CID 11071130) is [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The canonical SMILES for [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The InChIKey is YKMBUOCGIIAMJY-CQDPYAFZSA-N. The full InChI is InChI=1S/C23H32O12/c1-10(24)31-9-22-18(33-12(3)26)14(32-11(2)25)8-21(7,30)23(22)17(29)15(20(5,6)35-23)16(28)19(22)34-13(4)27/h14-15,17-19,29-30H,8-9H2,1-7H3/t14-,15+,17+,18-,19+,21-,22-,23-/m0/s1.
What are the key properties of [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate has a molecular weight of 500.50 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is sourced from PubChem (CID 11071130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).