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

C25H34O12 — CID 11203290

IUPAC[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-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](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C25H34O12/c1-11-9-17(33-13(3)27)20(34-14(4)28)24(10-32-12(2)26)22(36-16(6)30)19(31)18-21(35-15(5)29)25(11,24)37-23(18,7)8/h11,17-18,20-22H,9-10H2,1-8H3/t11-,17+,18-,20+,21-,22-,24+,25-/m1/s1
InChIKeyYLPWIVXPAOTLTE-MDUHTVMBSA-N
MW526.54 g/mol
LogP1.05
Rot. Bonds6

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

[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (PubChem CID 11203290) has the molecular formula C25H34O12 and a molecular weight of 526.54 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
PubChem CID11203290
Molecular FormulaC25H34O12
Molecular Weight526.54 g/mol
Exact Mass526.21
IUPAC Name[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-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](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C25H34O12/c1-11-9-17(33-13(3)27)20(34-14(4)28)24(10-32-12(2)26)22(36-16(6)30)19(31)18-21(35-15(5)29)25(11,24)37-23(18,7)8/h11,17-18,20-22H,9-10H2,1-8H3/t11-,17+,18-,20+,21-,22-,24+,25-/m1/s1
InChIKeyYLPWIVXPAOTLTE-MDUHTVMBSA-N
XLogP1.05
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-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,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The IUPAC name of [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (CID 11203290) is [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-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,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-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](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The InChIKey is YLPWIVXPAOTLTE-MDUHTVMBSA-N. The full InChI is InChI=1S/C25H34O12/c1-11-9-17(33-13(3)27)20(34-14(4)28)24(10-32-12(2)26)22(36-16(6)30)19(31)18-21(35-15(5)29)25(11,24)37-23(18,7)8/h11,17-18,20-22H,9-10H2,1-8H3/t11-,17+,18-,20+,21-,22-,24+,25-/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate has a molecular weight of 526.54 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is sourced from PubChem (CID 11203290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).