[(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate

C24H36O6 — CID 163045433

IUPAC[(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate
SMILESC=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C[C@]1(C)O[C@H]1CC/C(C)=C/[C@H]2O
InChIInChI=1S/C24H36O6/c1-13(2)17-11-21(29-16(5)26)24(7)19(27)10-14(3)8-9-20-23(6,30-20)12-18(22(17)24)28-15(4)25/h10,17-22,27H,1,8-9,11-12H2,2-7H3/b14-10+/t17-,18-,19+,20-,21-,22+,23-,24-/m0/s1
InChIKeyVPIUMLVOOPBMDL-NWRYVGASSA-N
MW420.55 g/mol
LogP3.72
Rot. Bonds3

About [(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate

[(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate (PubChem CID 163045433) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate
PubChem CID163045433
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate
SMILESC=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C[C@]1(C)O[C@H]1CC/C(C)=C/[C@H]2O
InChIInChI=1S/C24H36O6/c1-13(2)17-11-21(29-16(5)26)24(7)19(27)10-14(3)8-9-20-23(6,30-20)12-18(22(17)24)28-15(4)25/h10,17-22,27H,1,8-9,11-12H2,2-7H3/b14-10+/t17-,18-,19+,20-,21-,22+,23-,24-/m0/s1
InChIKeyVPIUMLVOOPBMDL-NWRYVGASSA-N
XLogP3.72
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate?
The IUPAC name of [(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate (CID 163045433) is [(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate?
The canonical SMILES for [(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate is C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C[C@]1(C)O[C@H]1CC/C(C)=C/[C@H]2O.
What is the InChIKey of [(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate?
The InChIKey is VPIUMLVOOPBMDL-NWRYVGASSA-N. The full InChI is InChI=1S/C24H36O6/c1-13(2)17-11-21(29-16(5)26)24(7)19(27)10-14(3)8-9-20-23(6,30-20)12-18(22(17)24)28-15(4)25/h10,17-22,27H,1,8-9,11-12H2,2-7H3/b14-10+/t17-,18-,19+,20-,21-,22+,23-,24-/m0/s1.
What are the key properties of [(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate?
[(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate has a molecular weight of 420.55 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate is sourced from PubChem (CID 163045433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).