methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C26H42O5 — CID 134931254

IUPACmethyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCCOC(=O)C[C@@]1(OC)CC2[C@](C)(CCC[C@@]2(C)C(=O)OC)C2CCC(C(C)C)=C[C@@H]21
InChIInChI=1S/C26H42O5/c1-8-31-22(27)16-26(30-7)15-21-24(4,12-9-13-25(21,5)23(28)29-6)19-11-10-18(17(2)3)14-20(19)26/h14,17,19-21H,8-13,15-16H2,1-7H3/t19?,20-,21?,24+,25+,26-/m0/s1
InChIKeyKVSHWQYXIAKBCW-ALVWNEIFSA-N
MW434.62 g/mol
LogP5.32
Rot. Bonds6

About methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 134931254) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID134931254
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Namemethyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCCOC(=O)C[C@@]1(OC)CC2[C@](C)(CCC[C@@]2(C)C(=O)OC)C2CCC(C(C)C)=C[C@@H]21
InChIInChI=1S/C26H42O5/c1-8-31-22(27)16-26(30-7)15-21-24(4,12-9-13-25(21,5)23(28)29-6)19-11-10-18(17(2)3)14-20(19)26/h14,17,19-21H,8-13,15-16H2,1-7H3/t19?,20-,21?,24+,25+,26-/m0/s1
InChIKeyKVSHWQYXIAKBCW-ALVWNEIFSA-N
XLogP5.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 134931254) is methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate is CCOC(=O)C[C@@]1(OC)CC2[C@](C)(CCC[C@@]2(C)C(=O)OC)C2CCC(C(C)C)=C[C@@H]21.
What is the InChIKey of methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is KVSHWQYXIAKBCW-ALVWNEIFSA-N. The full InChI is InChI=1S/C26H42O5/c1-8-31-22(27)16-26(30-7)15-21-24(4,12-9-13-25(21,5)23(28)29-6)19-11-10-18(17(2)3)14-20(19)26/h14,17,19-21H,8-13,15-16H2,1-7H3/t19?,20-,21?,24+,25+,26-/m0/s1.
What are the key properties of methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 434.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,8aS,9S)-9-(2-ethoxy-2-oxoethyl)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 134931254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).