[3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate

C24H30O9 — CID 163000247

IUPAC[3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C24H30O9/c1-11(25)32-9-13(10-33-12(2)26)14-17(27)15-16(20(30)18(14)28)24(5)8-6-7-23(3,4)22(24)21(31)19(15)29/h13,22,27-28,30H,6-10H2,1-5H3/t22-,24+/m0/s1
InChIKeyVMYVMFJCNVGPSZ-LADGPHEKSA-N
MW462.50 g/mol
LogP2.86
Rot. Bonds5

About [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate

[3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate (PubChem CID 163000247) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate
PubChem CID163000247
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name[3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C24H30O9/c1-11(25)32-9-13(10-33-12(2)26)14-17(27)15-16(20(30)18(14)28)24(5)8-6-7-23(3,4)22(24)21(31)19(15)29/h13,22,27-28,30H,6-10H2,1-5H3/t22-,24+/m0/s1
InChIKeyVMYVMFJCNVGPSZ-LADGPHEKSA-N
XLogP2.86
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate (CID 163000247) is [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate is CC(=O)OCC(COC(C)=O)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate?
The InChIKey is VMYVMFJCNVGPSZ-LADGPHEKSA-N. The full InChI is InChI=1S/C24H30O9/c1-11(25)32-9-13(10-33-12(2)26)14-17(27)15-16(20(30)18(14)28)24(5)8-6-7-23(3,4)22(24)21(31)19(15)29/h13,22,27-28,30H,6-10H2,1-5H3/t22-,24+/m0/s1.
What are the key properties of [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate?
[3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate has a molecular weight of 462.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate is sourced from PubChem (CID 163000247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).