[(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate

C21H30O8 — CID 14218896

IUPAC[(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1C[C@@H]2C(=O)[C@@]1(C)[C@H]1OC(=O)[C@@H](C)[C@@H]1[C@H](OC(=O)C(C)C)C[C@@]2(C)O
InChIInChI=1S/C21H30O8/c1-9(2)18(24)28-13-8-20(5,26)12-7-14(27-11(4)22)21(6,16(12)23)17-15(13)10(3)19(25)29-17/h9-10,12-15,17,26H,7-8H2,1-6H3/t10-,12+,13+,14-,15+,17-,20+,21-/m0/s1
InChIKeyHMCXTNMIGSNWQS-WFUUASFYSA-N
MW410.46 g/mol
LogP1.41
Rot. Bonds3

About [(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate

[(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate (PubChem CID 14218896) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is [(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate
PubChem CID14218896
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name[(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1C[C@@H]2C(=O)[C@@]1(C)[C@H]1OC(=O)[C@@H](C)[C@@H]1[C@H](OC(=O)C(C)C)C[C@@]2(C)O
InChIInChI=1S/C21H30O8/c1-9(2)18(24)28-13-8-20(5,26)12-7-14(27-11(4)22)21(6,16(12)23)17-15(13)10(3)19(25)29-17/h9-10,12-15,17,26H,7-8H2,1-6H3/t10-,12+,13+,14-,15+,17-,20+,21-/m0/s1
InChIKeyHMCXTNMIGSNWQS-WFUUASFYSA-N
XLogP1.41
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate (CID 14218896) is [(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate is CC(=O)O[C@H]1C[C@@H]2C(=O)[C@@]1(C)[C@H]1OC(=O)[C@@H](C)[C@@H]1[C@H](OC(=O)C(C)C)C[C@@]2(C)O.
What is the InChIKey of [(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate?
The InChIKey is HMCXTNMIGSNWQS-WFUUASFYSA-N. The full InChI is InChI=1S/C21H30O8/c1-9(2)18(24)28-13-8-20(5,26)12-7-14(27-11(4)22)21(6,16(12)23)17-15(13)10(3)19(25)29-17/h9-10,12-15,17,26H,7-8H2,1-6H3/t10-,12+,13+,14-,15+,17-,20+,21-/m0/s1.
What are the key properties of [(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate?
[(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate has a molecular weight of 410.46 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6R,7R,9R,10S,12S)-12-acetyloxy-9-hydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 14218896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).