[(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

C24H32O6 — CID 14286806

IUPAC[(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
SMILESCC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2OC(C)=O
InChIInChI=1S/C24H32O6/c1-12(2)17-20(27)18-15(29-13(3)25)11-16-23(5,6)9-8-10-24(16,7)19(18)21(28)22(17)30-14(4)26/h12,15-16H,8-11H2,1-7H3/t15-,16-,24-/m0/s1
InChIKeyLGKXYJINYDGGMN-YWTKSJFSSA-N
MW416.51 g/mol
LogP4.08
Rot. Bonds3

About [(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

[(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate (PubChem CID 14286806) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
PubChem CID14286806
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
SMILESCC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2OC(C)=O
InChIInChI=1S/C24H32O6/c1-12(2)17-20(27)18-15(29-13(3)25)11-16-23(5,6)9-8-10-24(16,7)19(18)21(28)22(17)30-14(4)26/h12,15-16H,8-11H2,1-7H3/t15-,16-,24-/m0/s1
InChIKeyLGKXYJINYDGGMN-YWTKSJFSSA-N
XLogP4.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze [(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The IUPAC name of [(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate (CID 14286806) is [(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate.
What is the SMILES notation for [(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The canonical SMILES for [(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate is CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2OC(C)=O.
What is the InChIKey of [(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The InChIKey is LGKXYJINYDGGMN-YWTKSJFSSA-N. The full InChI is InChI=1S/C24H32O6/c1-12(2)17-20(27)18-15(29-13(3)25)11-16-23(5,6)9-8-10-24(16,7)19(18)21(28)22(17)30-14(4)26/h12,15-16H,8-11H2,1-7H3/t15-,16-,24-/m0/s1.
What are the key properties of [(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
[(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate has a molecular weight of 416.51 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9S,10aS)-6-acetyloxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate is sourced from PubChem (CID 14286806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).