methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate

C23H32O5 — CID 155544562

IUPACmethyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
SMILESCCOC1C[C@H]2C(C)(C)CCC[C@]2(C(=O)OC)C2=C1C=C(C(C)C)C(=O)C2=O
InChIInChI=1S/C23H32O5/c1-7-28-16-12-17-22(4,5)9-8-10-23(17,21(26)27-6)18-15(16)11-14(13(2)3)19(24)20(18)25/h11,13,16-17H,7-10,12H2,1-6H3/t16?,17-,23+/m0/s1
InChIKeyUPMSARCKQPBCBJ-KMXYETGPSA-N
MW388.50 g/mol
LogP3.81
Rot. Bonds4

About methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate

methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate (PubChem CID 155544562) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
PubChem CID155544562
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
SMILESCCOC1C[C@H]2C(C)(C)CCC[C@]2(C(=O)OC)C2=C1C=C(C(C)C)C(=O)C2=O
InChIInChI=1S/C23H32O5/c1-7-28-16-12-17-22(4,5)9-8-10-23(17,21(26)27-6)18-15(16)11-14(13(2)3)19(24)20(18)25/h11,13,16-17H,7-10,12H2,1-6H3/t16?,17-,23+/m0/s1
InChIKeyUPMSARCKQPBCBJ-KMXYETGPSA-N
XLogP3.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
The IUPAC name of methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate (CID 155544562) is methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
The canonical SMILES for methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate is CCOC1C[C@H]2C(C)(C)CCC[C@]2(C(=O)OC)C2=C1C=C(C(C)C)C(=O)C2=O.
What is the InChIKey of methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
The InChIKey is UPMSARCKQPBCBJ-KMXYETGPSA-N. The full InChI is InChI=1S/C23H32O5/c1-7-28-16-12-17-22(4,5)9-8-10-23(17,21(26)27-6)18-15(16)11-14(13(2)3)19(24)20(18)25/h11,13,16-17H,7-10,12H2,1-6H3/t16?,17-,23+/m0/s1.
What are the key properties of methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,10aS)-9-ethoxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate is sourced from PubChem (CID 155544562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).