(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile

C28H41NO5 — CID 158803726

IUPAC(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile
SMILESCCCCCCCCOc1ccc(C=C(C#N)C(C)=O)cc1OC.C[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2C
InChIInChI=1S/C20H27NO3.C8H14O2/c1-4-5-6-7-8-9-12-24-19-11-10-17(14-20(19)23-3)13-18(15-21)16(2)22;1-5-3-9-8-6(2)4-10-7(5)8/h10-11,13-14H,4-9,12H2,1-3H3;5-8H,3-4H2,1-2H3/t;5-,6+,7-,8-/m.1/s1
InChIKeyITURVBNTAXNLNF-KAVXHDQVSA-N
MW471.64 g/mol
LogP5.99
Rot. Bonds11

About (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile

(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile (PubChem CID 158803726) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile
PubChem CID158803726
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Name(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile
SMILESCCCCCCCCOc1ccc(C=C(C#N)C(C)=O)cc1OC.C[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2C
InChIInChI=1S/C20H27NO3.C8H14O2/c1-4-5-6-7-8-9-12-24-19-11-10-17(14-20(19)23-3)13-18(15-21)16(2)22;1-5-3-9-8-6(2)4-10-7(5)8/h10-11,13-14H,4-9,12H2,1-3H3;5-8H,3-4H2,1-2H3/t;5-,6+,7-,8-/m.1/s1
InChIKeyITURVBNTAXNLNF-KAVXHDQVSA-N
XLogP5.99
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
tris((Z)-3-(4-decoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tris((Z)-3-(4-hexoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tetrakis((Z)-3-(3-methoxy-4-nonoxyphenyl)-2-methylprop-2-enenitrile)
CID 158488451
(Z)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19183837
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
2-[[4-[16-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-methoxyphenoxy]hexadecoxy]-3-methoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830873
2-[[4-[10-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]decoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830847
2-[[4-[13-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]tridecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830815
2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830880
2-[[4-[8-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]octoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830850
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19174091
(E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172479

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile?
The IUPAC name of (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile (CID 158803726) is (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile?
The canonical SMILES for (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile is CCCCCCCCOc1ccc(C=C(C#N)C(C)=O)cc1OC.C[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2C.
What is the InChIKey of (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile?
The InChIKey is ITURVBNTAXNLNF-KAVXHDQVSA-N. The full InChI is InChI=1S/C20H27NO3.C8H14O2/c1-4-5-6-7-8-9-12-24-19-11-10-17(14-20(19)23-3)13-18(15-21)16(2)22;1-5-3-9-8-6(2)4-10-7(5)8/h10-11,13-14H,4-9,12H2,1-3H3;5-8H,3-4H2,1-2H3/t;5-,6+,7-,8-/m.1/s1.
What are the key properties of (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile?
(3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile has a molecular weight of 471.64 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3,6-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-[(3-methoxy-4-octoxyphenyl)methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 158803726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).