methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate

C25H40O5 — CID 44575887

IUPACmethyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@](C)([C@@H]2C[C@@]3(C)[C@H](C)C[C@H]4C=C(C)CC[C@H]4[C@@]3(C)O2)OO1
InChIInChI=1S/C25H40O5/c1-15-8-9-19-18(12-15)13-16(2)23(4)14-21(28-25(19,23)6)24(5)11-10-20(29-30-24)17(3)22(26)27-7/h12,16-21H,8-11,13-14H2,1-7H3/t16-,17-,18-,19-,20+,21+,23+,24-,25-/m1/s1
InChIKeyZUKFYDKHJLXOAT-MCOBSHKRSA-N
MW420.59 g/mol
LogP5.23
Rot. Bonds3

About methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate

methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate (PubChem CID 44575887) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate
PubChem CID44575887
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Namemethyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@](C)([C@@H]2C[C@@]3(C)[C@H](C)C[C@H]4C=C(C)CC[C@H]4[C@@]3(C)O2)OO1
InChIInChI=1S/C25H40O5/c1-15-8-9-19-18(12-15)13-16(2)23(4)14-21(28-25(19,23)6)24(5)11-10-20(29-30-24)17(3)22(26)27-7/h12,16-21H,8-11,13-14H2,1-7H3/t16-,17-,18-,19-,20+,21+,23+,24-,25-/m1/s1
InChIKeyZUKFYDKHJLXOAT-MCOBSHKRSA-N
XLogP5.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate (CID 44575887) is methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate is COC(=O)[C@H](C)[C@@H]1CC[C@](C)([C@@H]2C[C@@]3(C)[C@H](C)C[C@H]4C=C(C)CC[C@H]4[C@@]3(C)O2)OO1.
What is the InChIKey of methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate?
The InChIKey is ZUKFYDKHJLXOAT-MCOBSHKRSA-N. The full InChI is InChI=1S/C25H40O5/c1-15-8-9-19-18(12-15)13-16(2)23(4)14-21(28-25(19,23)6)24(5)11-10-20(29-30-24)17(3)22(26)27-7/h12,16-21H,8-11,13-14H2,1-7H3/t16-,17-,18-,19-,20+,21+,23+,24-,25-/m1/s1.
What are the key properties of methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate?
methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate has a molecular weight of 420.59 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3S,6R)-6-[(2S,3aS,4R,5aS,9aR,9bR)-3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate is sourced from PubChem (CID 44575887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).