[(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate

C23H30O8 — CID 154967539

IUPAC[(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
SMILESCC(=O)OCC1=C[C@H]2C3C(C)(C)[C@]3(OC(C)=O)[C@H](O)C[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C23H30O8/c1-11-6-16-21(28)9-17(26)23(31-13(3)25)18(20(23,4)5)15(21)7-14(10-30-12(2)24)8-22(16,29)19(11)27/h6-7,15-18,26,28-29H,8-10H2,1-5H3/t15-,16-,17+,18?,21+,22+,23-/m0/s1
InChIKeyDNXWESMUIHIFFR-VFQTXSMYSA-N
MW434.49 g/mol
LogP0.83
Rot. Bonds3

About [(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate

[(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate (PubChem CID 154967539) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is [(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
PubChem CID154967539
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name[(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
SMILESCC(=O)OCC1=C[C@H]2C3C(C)(C)[C@]3(OC(C)=O)[C@H](O)C[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C23H30O8/c1-11-6-16-21(28)9-17(26)23(31-13(3)25)18(20(23,4)5)15(21)7-14(10-30-12(2)24)8-22(16,29)19(11)27/h6-7,15-18,26,28-29H,8-10H2,1-5H3/t15-,16-,17+,18?,21+,22+,23-/m0/s1
InChIKeyDNXWESMUIHIFFR-VFQTXSMYSA-N
XLogP0.83
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate?
The IUPAC name of [(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate (CID 154967539) is [(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate.
What is the SMILES notation for [(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate?
The canonical SMILES for [(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate is CC(=O)OCC1=C[C@H]2C3C(C)(C)[C@]3(OC(C)=O)[C@H](O)C[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1.
What is the InChIKey of [(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate?
The InChIKey is DNXWESMUIHIFFR-VFQTXSMYSA-N. The full InChI is InChI=1S/C23H30O8/c1-11-6-16-21(28)9-17(26)23(31-13(3)25)18(20(23,4)5)15(21)7-14(10-30-12(2)24)8-22(16,29)19(11)27/h6-7,15-18,26,28-29H,8-10H2,1-5H3/t15-,16-,17+,18?,21+,22+,23-/m0/s1.
What are the key properties of [(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate?
[(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate has a molecular weight of 434.49 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate is sourced from PubChem (CID 154967539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).