(5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione

C21H28O4 — CID 58003190

IUPAC(5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione
SMILESC=CCC/C=C/CC/C=C/C1CC(C=C)[C@@]2(C1)OC(=O)[C@H](C)OC2=O
InChIInChI=1S/C21H28O4/c1-4-6-7-8-9-10-11-12-13-17-14-18(5-2)21(15-17)20(23)24-16(3)19(22)25-21/h4-5,8-9,12-13,16-18H,1-2,6-7,10-11,14-15H2,3H3/b9-8+,13-12+/t16-,17?,18?,21+/m0/s1
InChIKeyHOKWFSQTDZTPKG-NOVYYONQSA-N
MW344.45 g/mol
LogP4.28
Rot. Bonds8

About (5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione

(5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione (PubChem CID 58003190) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione.

Molecular Properties

Compound Name(5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione
PubChem CID58003190
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione
SMILESC=CCC/C=C/CC/C=C/C1CC(C=C)[C@@]2(C1)OC(=O)[C@H](C)OC2=O
InChIInChI=1S/C21H28O4/c1-4-6-7-8-9-10-11-12-13-17-14-18(5-2)21(15-17)20(23)24-16(3)19(22)25-21/h4-5,8-9,12-13,16-18H,1-2,6-7,10-11,14-15H2,3H3/b9-8+,13-12+/t16-,17?,18?,21+/m0/s1
InChIKeyHOKWFSQTDZTPKG-NOVYYONQSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione?
The IUPAC name of (5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione (CID 58003190) is (5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione.
What is the SMILES notation for (5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione?
The canonical SMILES for (5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione is C=CCC/C=C/CC/C=C/C1CC(C=C)[C@@]2(C1)OC(=O)[C@H](C)OC2=O.
What is the InChIKey of (5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione?
The InChIKey is HOKWFSQTDZTPKG-NOVYYONQSA-N. The full InChI is InChI=1S/C21H28O4/c1-4-6-7-8-9-10-11-12-13-17-14-18(5-2)21(15-17)20(23)24-16(3)19(22)25-21/h4-5,8-9,12-13,16-18H,1-2,6-7,10-11,14-15H2,3H3/b9-8+,13-12+/t16-,17?,18?,21+/m0/s1.
What are the key properties of (5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione?
(5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione has a molecular weight of 344.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-2-[(1E,5E)-deca-1,5,9-trienyl]-4-ethenyl-8-methyl-6,9-dioxaspiro[4.5]decane-7,10-dione is sourced from PubChem (CID 58003190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).