dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate

C25H32O7 — CID 10582649

IUPACdimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)[C@@H]1CC[C@@]2(C)C(=C1C)CC[C@@]1(C(=O)OC)C(=O)C(C)=CC[C@@H]12
InChIInChI=1S/C25H32O7/c1-14-7-8-19-24(3)11-9-16(17(22(28)31-5)13-20(26)30-4)15(2)18(24)10-12-25(19,21(14)27)23(29)32-6/h7,13,16,19H,8-12H2,1-6H3/b17-13-/t16-,19-,24+,25+/m1/s1
InChIKeyWUQKQTBIUGYFBH-XUWRMDMCSA-N
MW444.52 g/mol
LogP3.48
Rot. Bonds4

About dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate

dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate (PubChem CID 10582649) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate
PubChem CID10582649
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Namedimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)[C@@H]1CC[C@@]2(C)C(=C1C)CC[C@@]1(C(=O)OC)C(=O)C(C)=CC[C@@H]12
InChIInChI=1S/C25H32O7/c1-14-7-8-19-24(3)11-9-16(17(22(28)31-5)13-20(26)30-4)15(2)18(24)10-12-25(19,21(14)27)23(29)32-6/h7,13,16,19H,8-12H2,1-6H3/b17-13-/t16-,19-,24+,25+/m1/s1
InChIKeyWUQKQTBIUGYFBH-XUWRMDMCSA-N
XLogP3.48
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate (CID 10582649) is dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)[C@@H]1CC[C@@]2(C)C(=C1C)CC[C@@]1(C(=O)OC)C(=O)C(C)=CC[C@@H]12.
What is the InChIKey of dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate?
The InChIKey is WUQKQTBIUGYFBH-XUWRMDMCSA-N. The full InChI is InChI=1S/C25H32O7/c1-14-7-8-19-24(3)11-9-16(17(22(28)31-5)13-20(26)30-4)15(2)18(24)10-12-25(19,21(14)27)23(29)32-6/h7,13,16,19H,8-12H2,1-6H3/b17-13-/t16-,19-,24+,25+/m1/s1.
What are the key properties of dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate?
dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate has a molecular weight of 444.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(2R,4aR,4bR,8aS)-8a-methoxycarbonyl-1,4a,7-trimethyl-8-oxo-3,4,4b,5,9,10-hexahydro-2H-phenanthren-2-yl]but-2-enedioate is sourced from PubChem (CID 10582649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).