(3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione

C24H24O9 — CID 98526338

IUPAC(3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione
SMILESO=C1C[C@@H](/C2=C\CC/C([C@@H]3CC(=O)OC3=O)=C\CC/C=C(/[C@@H]3CC(=O)OC3=O)CC2)C(=O)O1
InChIInChI=1S/C24H24O9/c25-19-10-16(22(28)31-19)13-4-1-2-5-14(17-11-20(26)32-23(17)29)8-9-15(7-3-6-13)18-12-21(27)33-24(18)30/h4-5,7,16-18H,1-3,6,8-12H2/b13-4+,14-5+,15-7-/t16-,17-,18-/m0/s1
InChIKeyNIAQVKOACRJZMV-BILASMFTSA-N
MW456.45 g/mol
LogP2.39
Rot. Bonds3

About (3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione

(3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione (PubChem CID 98526338) has the molecular formula C24H24O9 and a molecular weight of 456.45 g/mol. Its IUPAC name is (3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione
PubChem CID98526338
Molecular FormulaC24H24O9
Molecular Weight456.45 g/mol
Exact Mass456.14
IUPAC Name(3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione
SMILESO=C1C[C@@H](/C2=C\CC/C([C@@H]3CC(=O)OC3=O)=C\CC/C=C(/[C@@H]3CC(=O)OC3=O)CC2)C(=O)O1
InChIInChI=1S/C24H24O9/c25-19-10-16(22(28)31-19)13-4-1-2-5-14(17-11-20(26)32-23(17)29)8-9-15(7-3-6-13)18-12-21(27)33-24(18)30/h4-5,7,16-18H,1-3,6,8-12H2/b13-4+,14-5+,15-7-/t16-,17-,18-/m0/s1
InChIKeyNIAQVKOACRJZMV-BILASMFTSA-N
XLogP2.39
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,4,6-trimethylphenyl)oxolane-2,5-dione
CID 82158604
(3S)-3-(4-cyclopentylphenyl)oxolane-2,5-dione
CID 124547014
6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione
CID 20593140
3-(3-methylphenyl)oxolane-2,5-dione
CID 71683747
methane;3-(4-nitrophenyl)oxolane-2,5-dione
CID 161115198
3-(4-bromo-3-methylphenyl)oxolane-2,5-dione
CID 82487779
(3R)-3-hydroxyoxolane-2,5-dione
CID 118327209
3,3a,5,6-tetrahydro-1H-2-benzothiophen-4-one
CID 70069088
[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate
CID 98078095
(3S)-3-(3-methoxyphenyl)oxolane-2,5-dione
CID 98232209
(3S)-3-aminooxolane-2,5-dione;zinc
CID 174884876
3-[[(3S)-2,5-dioxooxolan-3-yl]methyl]oxolane-2,5-dione
CID 148818763

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione?
The IUPAC name of (3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione (CID 98526338) is (3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione.
What is the SMILES notation for (3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione?
The canonical SMILES for (3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione is O=C1C[C@@H](/C2=C\CC/C([C@@H]3CC(=O)OC3=O)=C\CC/C=C(/[C@@H]3CC(=O)OC3=O)CC2)C(=O)O1.
What is the InChIKey of (3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione?
The InChIKey is NIAQVKOACRJZMV-BILASMFTSA-N. The full InChI is InChI=1S/C24H24O9/c25-19-10-16(22(28)31-19)13-4-1-2-5-14(17-11-20(26)32-23(17)29)8-9-15(7-3-6-13)18-12-21(27)33-24(18)30/h4-5,7,16-18H,1-3,6,8-12H2/b13-4+,14-5+,15-7-/t16-,17-,18-/m0/s1.
What are the key properties of (3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione?
(3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione has a molecular weight of 456.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione is sourced from PubChem (CID 98526338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).