(5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione

C25H30O5 — CID 91900269

IUPAC(5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione
SMILESC/C(=C/CC[C@@H](C)/C=C1\OC(=O)C(C)C1=O)CCCc1coc(Cc2ccoc2)c1
InChIInChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h6,10-13,15-16,18-19H,4-5,7-9,14H2,1-3H3/b17-6-,23-12-/t18-,19?/m1/s1
InChIKeyLNDMURLDCJJLHT-ULGIURPJSA-N
MW410.51 g/mol
LogP5.79
Rot. Bonds10

About (5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione

(5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione (PubChem CID 91900269) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione
PubChem CID91900269
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione
SMILESC/C(=C/CC[C@@H](C)/C=C1\OC(=O)C(C)C1=O)CCCc1coc(Cc2ccoc2)c1
InChIInChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h6,10-13,15-16,18-19H,4-5,7-9,14H2,1-3H3/b17-6-,23-12-/t18-,19?/m1/s1
InChIKeyLNDMURLDCJJLHT-ULGIURPJSA-N
XLogP5.79
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione?
The IUPAC name of (5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione (CID 91900269) is (5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione?
The canonical SMILES for (5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione is C/C(=C/CC[C@@H](C)/C=C1\OC(=O)C(C)C1=O)CCCc1coc(Cc2ccoc2)c1.
What is the InChIKey of (5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione?
The InChIKey is LNDMURLDCJJLHT-ULGIURPJSA-N. The full InChI is InChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h6,10-13,15-16,18-19H,4-5,7-9,14H2,1-3H3/b17-6-,23-12-/t18-,19?/m1/s1.
What are the key properties of (5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione?
(5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione has a molecular weight of 410.51 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(Z,2R)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-3-methyloxolane-2,4-dione is sourced from PubChem (CID 91900269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).