[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate

C24H34O8 — CID 155519642

IUPAC[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)C(=O)/C(C)=C/C2=C[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)/C(C)=C/CC1(C)C
InChIInChI=1S/C24H34O8/c1-12-8-9-23(6,7)22(31-15(4)25)19(28)18(27)13(2)10-17-11-14(3)21(30)24(17,20(12)29)32-16(5)26/h8,10-11,14,19-22,28-30H,9H2,1-7H3/b12-8+,13-10+/t14-,19+,20-,21+,22-,24-/m1/s1
InChIKeySCALLQGZXPJEJF-ZBDDMSNSSA-N
MW450.53 g/mol
LogP1.77
Rot. Bonds2

About [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate

[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate (PubChem CID 155519642) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate
PubChem CID155519642
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)C(=O)/C(C)=C/C2=C[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)/C(C)=C/CC1(C)C
InChIInChI=1S/C24H34O8/c1-12-8-9-23(6,7)22(31-15(4)25)19(28)18(27)13(2)10-17-11-14(3)21(30)24(17,20(12)29)32-16(5)26/h8,10-11,14,19-22,28-30H,9H2,1-7H3/b12-8+,13-10+/t14-,19+,20-,21+,22-,24-/m1/s1
InChIKeySCALLQGZXPJEJF-ZBDDMSNSSA-N
XLogP1.77
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate?
The IUPAC name of [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate (CID 155519642) is [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate.
What is the SMILES notation for [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate?
The canonical SMILES for [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)C(=O)/C(C)=C/C2=C[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)/C(C)=C/CC1(C)C.
What is the InChIKey of [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate?
The InChIKey is SCALLQGZXPJEJF-ZBDDMSNSSA-N. The full InChI is InChI=1S/C24H34O8/c1-12-8-9-23(6,7)22(31-15(4)25)19(28)18(27)13(2)10-17-11-14(3)21(30)24(17,20(12)29)32-16(5)26/h8,10-11,14,19-22,28-30H,9H2,1-7H3/b12-8+,13-10+/t14-,19+,20-,21+,22-,24-/m1/s1.
What are the key properties of [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate?
[(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate has a molecular weight of 450.53 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aS,4R,5E,9S,10R,12E)-3a-acetyloxy-3,4,10-trihydroxy-2,5,8,8,12-pentamethyl-11-oxo-2,3,4,7,9,10-hexahydrocyclopenta[12]annulen-9-yl] acetate is sourced from PubChem (CID 155519642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).