(2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

C26H36O6 — CID 134864425

IUPAC(2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCCCCCC[C@H]1CC2=C(C[C@@H](CCCCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O
InChIInChI=1S/C26H36O6/c1-3-5-7-9-11-13-18-16-20-19(23(27)31-24(20)28)14-17(12-10-8-6-4-2)15-21-22(18)26(30)32-25(21)29/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyVKRWHJLWLBNYNS-MSOLQXFVSA-N
MW444.57 g/mol
LogP5.49
Rot. Bonds11

About (2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

(2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (PubChem CID 134864425) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is (2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone.

Molecular Properties

Compound Name(2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
PubChem CID134864425
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name(2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCCCCCC[C@H]1CC2=C(C[C@@H](CCCCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O
InChIInChI=1S/C26H36O6/c1-3-5-7-9-11-13-18-16-20-19(23(27)31-24(20)28)14-17(12-10-8-6-4-2)15-21-22(18)26(30)32-25(21)29/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyVKRWHJLWLBNYNS-MSOLQXFVSA-N
XLogP5.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone with MolForge

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Related Compounds

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CID 163187251
4-undecylcyclopentane-1,2-dione
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2-pentadecylcyclopropan-1-one
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1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate
CID 54362918
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CID 71394051
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
4-hexyl-5-methylideneoxolan-2-one
CID 46219169
3-dodecyloxetan-2-one
CID 165020567
1,4-dioxane;3-octyloxolane-2,5-dione
CID 162186164
4-dodecyloxetan-2-one
CID 90110174

Frequently Asked Questions

What is the IUPAC name of (2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The IUPAC name of (2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (CID 134864425) is (2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone.
What is the SMILES notation for (2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The canonical SMILES for (2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is CCCCCCC[C@H]1CC2=C(C[C@@H](CCCCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O.
What is the InChIKey of (2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The InChIKey is VKRWHJLWLBNYNS-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H36O6/c1-3-5-7-9-11-13-18-16-20-19(23(27)31-24(20)28)14-17(12-10-8-6-4-2)15-21-22(18)26(30)32-25(21)29/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
(2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone has a molecular weight of 444.57 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is sourced from PubChem (CID 134864425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).