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

C23H32O5 — CID 102469573

IUPAC[(4aS,9R,10aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
SMILESCOC1=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/C23H32O5/c1-12(2)16-19(25)17-14(28-13(3)24)11-15-22(4,5)9-8-10-23(15,6)18(17)20(26)21(16)27-7/h12,14-15H,8-11H2,1-7H3/t14-,15+,23+/m1/s1
InChIKeyHVXKGENJXCZFSW-USGALAMMSA-N
MW388.50 g/mol
LogP4.16
Rot. Bonds3

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

[(4aS,9R,10aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate (PubChem CID 102469573) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(4aS,9R,10aS)-6-methoxy-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,9R,10aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
PubChem CID102469573
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(4aS,9R,10aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
SMILESCOC1=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/C23H32O5/c1-12(2)16-19(25)17-14(28-13(3)24)11-15-22(4,5)9-8-10-23(15,6)18(17)20(26)21(16)27-7/h12,14-15H,8-11H2,1-7H3/t14-,15+,23+/m1/s1
InChIKeyHVXKGENJXCZFSW-USGALAMMSA-N
XLogP4.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aS,9R,10aS)-6-methoxy-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,9R,10aS)-6-methoxy-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,9R,10aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate (CID 102469573) is [(4aS,9R,10aS)-6-methoxy-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,9R,10aS)-6-methoxy-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,9R,10aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate is COC1=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,9R,10aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
The InChIKey is HVXKGENJXCZFSW-USGALAMMSA-N. The full InChI is InChI=1S/C23H32O5/c1-12(2)16-19(25)17-14(28-13(3)24)11-15-22(4,5)9-8-10-23(15,6)18(17)20(26)21(16)27-7/h12,14-15H,8-11H2,1-7H3/t14-,15+,23+/m1/s1.
What are the key properties of [(4aS,9R,10aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate?
[(4aS,9R,10aS)-6-methoxy-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 388.50 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9R,10aS)-6-methoxy-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 102469573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).