(5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one

C25H34O4 — CID 163031801

IUPAC(5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one
SMILESCC1=C/C(=C/[C@H](C)CCC(=O)[C@@H](C)CCC/C(C)=C/CCc2ccoc2)OC1=O
InChIInChI=1S/C25H34O4/c1-18(8-6-10-22-13-14-28-17-22)7-5-9-20(3)24(26)12-11-19(2)15-23-16-21(4)25(27)29-23/h8,13-17,19-20H,5-7,9-12H2,1-4H3/b18-8+,23-15-/t19-,20+/m1/s1
InChIKeyWCORUTPTIYDINC-JCRIZCNVSA-N
MW398.54 g/mol
LogP6.34
Rot. Bonds12

About (5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one

(5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one (PubChem CID 163031801) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one
PubChem CID163031801
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one
SMILESCC1=C/C(=C/[C@H](C)CCC(=O)[C@@H](C)CCC/C(C)=C/CCc2ccoc2)OC1=O
InChIInChI=1S/C25H34O4/c1-18(8-6-10-22-13-14-28-17-22)7-5-9-20(3)24(26)12-11-19(2)15-23-16-21(4)25(27)29-23/h8,13-17,19-20H,5-7,9-12H2,1-4H3/b18-8+,23-15-/t19-,20+/m1/s1
InChIKeyWCORUTPTIYDINC-JCRIZCNVSA-N
XLogP6.34
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one (CID 163031801) is (5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one is CC1=C/C(=C/[C@H](C)CCC(=O)[C@@H](C)CCC/C(C)=C/CCc2ccoc2)OC1=O.
What is the InChIKey of (5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one?
The InChIKey is WCORUTPTIYDINC-JCRIZCNVSA-N. The full InChI is InChI=1S/C25H34O4/c1-18(8-6-10-22-13-14-28-17-22)7-5-9-20(3)24(26)12-11-19(2)15-23-16-21(4)25(27)29-23/h8,13-17,19-20H,5-7,9-12H2,1-4H3/b18-8+,23-15-/t19-,20+/m1/s1.
What are the key properties of (5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one?
(5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one has a molecular weight of 398.54 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E,2R,6S)-13-(furan-3-yl)-2,6,10-trimethyl-5-oxotridec-10-enylidene]-3-methylfuran-2-one is sourced from PubChem (CID 163031801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).