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

C25H34O13 — CID 11135334

IUPAC[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2-hydroxy-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@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C25H34O13/c1-11(26)33-10-24-19(35-13(3)28)16(34-12(2)27)9-23(8,32)25(24)20(36-14(4)29)17(22(6,7)38-25)18(31)21(24)37-15(5)30/h16-17,19-21,32H,9-10H2,1-8H3/t16-,17+,19-,20+,21+,23-,24-,25-/m0/s1
InChIKeyCWRZFIYRBDBWBH-XVHYGRDOSA-N
MW542.53 g/mol
LogP0.16
Rot. Bonds6

About [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2-hydroxy-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)-4,5,7,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (PubChem CID 11135334) has the molecular formula C25H34O13 and a molecular weight of 542.53 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2-hydroxy-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)-4,5,7,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
PubChem CID11135334
Molecular FormulaC25H34O13
Molecular Weight542.53 g/mol
Exact Mass542.20
IUPAC Name[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2-hydroxy-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@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C25H34O13/c1-11(26)33-10-24-19(35-13(3)28)16(34-12(2)27)9-23(8,32)25(24)20(36-14(4)29)17(22(6,7)38-25)18(31)21(24)37-15(5)30/h16-17,19-21,32H,9-10H2,1-8H3/t16-,17+,19-,20+,21+,23-,24-,25-/m0/s1
InChIKeyCWRZFIYRBDBWBH-XVHYGRDOSA-N
XLogP0.16
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2-hydroxy-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)-4,5,7,12-tetraacetyloxy-2-hydroxy-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)-4,5,7,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (CID 11135334) is [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2-hydroxy-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)-4,5,7,12-tetraacetyloxy-2-hydroxy-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)-4,5,7,12-tetraacetyloxy-2-hydroxy-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@@](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)-4,5,7,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The InChIKey is CWRZFIYRBDBWBH-XVHYGRDOSA-N. The full InChI is InChI=1S/C25H34O13/c1-11(26)33-10-24-19(35-13(3)28)16(34-12(2)27)9-23(8,32)25(24)20(36-14(4)29)17(22(6,7)38-25)18(31)21(24)37-15(5)30/h16-17,19-21,32H,9-10H2,1-8H3/t16-,17+,19-,20+,21+,23-,24-,25-/m0/s1.
What are the key properties of [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2-hydroxy-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)-4,5,7,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate has a molecular weight of 542.53 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is sourced from PubChem (CID 11135334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).