methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate

C26H34O9 — CID 44557093

IUPACmethyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate
SMILESC=C(C(=O)OC)C1C[C@H](OC(C)=O)C2=C(CC[C@@H]3[C@@](C)(C(=O)OC)C(=O)CC[C@@]23C)[C@@H]1OC(C)=O
InChIInChI=1S/C26H34O9/c1-13(23(30)32-6)17-12-18(34-14(2)27)21-16(22(17)35-15(3)28)8-9-19-25(21,4)11-10-20(29)26(19,5)24(31)33-7/h17-19,22H,1,8-12H2,2-7H3/t17?,18-,19-,22-,25+,26+/m0/s1
InChIKeyOTERBTMTWQHNQT-ZCDKHLBTSA-N
MW490.55 g/mol
LogP2.85
Rot. Bonds5

About methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate

methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate (PubChem CID 44557093) has the molecular formula C26H34O9 and a molecular weight of 490.55 g/mol. Its IUPAC name is methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate
PubChem CID44557093
Molecular FormulaC26H34O9
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Namemethyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate
SMILESC=C(C(=O)OC)C1C[C@H](OC(C)=O)C2=C(CC[C@@H]3[C@@](C)(C(=O)OC)C(=O)CC[C@@]23C)[C@@H]1OC(C)=O
InChIInChI=1S/C26H34O9/c1-13(23(30)32-6)17-12-18(34-14(2)27)21-16(22(17)35-15(3)28)8-9-19-25(21,4)11-10-20(29)26(19,5)24(31)33-7/h17-19,22H,1,8-12H2,2-7H3/t17?,18-,19-,22-,25+,26+/m0/s1
InChIKeyOTERBTMTWQHNQT-ZCDKHLBTSA-N
XLogP2.85
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate (CID 44557093) is methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate is C=C(C(=O)OC)C1C[C@H](OC(C)=O)C2=C(CC[C@@H]3[C@@](C)(C(=O)OC)C(=O)CC[C@@]23C)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate?
The InChIKey is OTERBTMTWQHNQT-ZCDKHLBTSA-N. The full InChI is InChI=1S/C26H34O9/c1-13(23(30)32-6)17-12-18(34-14(2)27)21-16(22(17)35-15(3)28)8-9-19-25(21,4)11-10-20(29)26(19,5)24(31)33-7/h17-19,22H,1,8-12H2,2-7H3/t17?,18-,19-,22-,25+,26+/m0/s1.
What are the key properties of methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate?
methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate has a molecular weight of 490.55 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,5S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate is sourced from PubChem (CID 44557093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).