[(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C22H32O6 — CID 10668245

IUPAC[(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C22H32O6/c1-10-14(24)7-8-22(6)16(10)18(26)13-9-15(25)11(2)17(21(13,4)5)19(20(22)27)28-12(3)23/h13-14,16,18-20,24,26-27H,1,7-9H2,2-6H3/t13-,14-,16-,18+,19+,20-,22+/m0/s1
InChIKeyXFEUMJJMSJHHTG-SEDSALCPSA-N
MW392.49 g/mol
LogP1.92
Rot. Bonds1

About [(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 10668245) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID10668245
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C22H32O6/c1-10-14(24)7-8-22(6)16(10)18(26)13-9-15(25)11(2)17(21(13,4)5)19(20(22)27)28-12(3)23/h13-14,16,18-20,24,26-27H,1,7-9H2,2-6H3/t13-,14-,16-,18+,19+,20-,22+/m0/s1
InChIKeyXFEUMJJMSJHHTG-SEDSALCPSA-N
XLogP1.92
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 10668245) is [(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1[C@@H](O)CC[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is XFEUMJJMSJHHTG-SEDSALCPSA-N. The full InChI is InChI=1S/C22H32O6/c1-10-14(24)7-8-22(6)16(10)18(26)13-9-15(25)11(2)17(21(13,4)5)19(20(22)27)28-12(3)23/h13-14,16,18-20,24,26-27H,1,7-9H2,2-6H3/t13-,14-,16-,18+,19+,20-,22+/m0/s1.
What are the key properties of [(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 392.49 g/mol, XLogP of 1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 10668245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).