(5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one

C25H32O4 — CID 54705608

IUPAC(5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C\C=C\[C@@]2(C)CCCc3ccoc32)OC1=O
InChIInChI=1S/C25H32O4/c1-17(8-5-9-18(2)16-21-22(26)19(3)24(27)29-21)10-6-13-25(4)14-7-11-20-12-15-28-23(20)25/h6,10,12-13,15-16,18,26H,5,7-9,11,14H2,1-4H3/b13-6+,17-10-,21-16-/t18-,25+/m1/s1
InChIKeyPRWPWIZPRXATNU-BVMWPZKOSA-N
MW396.53 g/mol
LogP6.46
Rot. Bonds7

About (5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one

(5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one (PubChem CID 54705608) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one
PubChem CID54705608
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C\C=C\[C@@]2(C)CCCc3ccoc32)OC1=O
InChIInChI=1S/C25H32O4/c1-17(8-5-9-18(2)16-21-22(26)19(3)24(27)29-21)10-6-13-25(4)14-7-11-20-12-15-28-23(20)25/h6,10,12-13,15-16,18,26H,5,7-9,11,14H2,1-4H3/b13-6+,17-10-,21-16-/t18-,25+/m1/s1
InChIKeyPRWPWIZPRXATNU-BVMWPZKOSA-N
XLogP6.46
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one (CID 54705608) is (5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one is CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C\C=C\[C@@]2(C)CCCc3ccoc32)OC1=O.
What is the InChIKey of (5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The InChIKey is PRWPWIZPRXATNU-BVMWPZKOSA-N. The full InChI is InChI=1S/C25H32O4/c1-17(8-5-9-18(2)16-21-22(26)19(3)24(27)29-21)10-6-13-25(4)14-7-11-20-12-15-28-23(20)25/h6,10,12-13,15-16,18,26H,5,7-9,11,14H2,1-4H3/b13-6+,17-10-,21-16-/t18-,25+/m1/s1.
What are the key properties of (5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one?
(5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one has a molecular weight of 396.53 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2R,6Z,8E)-2,6-dimethyl-9-[(7R)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]nona-6,8-dienylidene]-4-hydroxy-3-methylfuran-2-one is sourced from PubChem (CID 54705608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).