[(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate

C18H24O5 — CID 12062510

IUPAC[(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate
SMILESCCCCCCC1=C2C(=O)C[C@H]3C[C@H](OC(C)=O)[C@@H](OC1=O)[C@@H]23
InChIInChI=1S/C18H24O5/c1-3-4-5-6-7-12-16-13(20)8-11-9-14(22-10(2)19)17(15(11)16)23-18(12)21/h11,14-15,17H,3-9H2,1-2H3/t11-,14-,15+,17+/m0/s1
InChIKeyFANXJBIMSKCLBD-ZYIUAKIQSA-N
MW320.39 g/mol
LogP2.72
Rot. Bonds6

About [(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate

[(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate (PubChem CID 12062510) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate.

Molecular Properties

Compound Name[(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate
PubChem CID12062510
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate
SMILESCCCCCCC1=C2C(=O)C[C@H]3C[C@H](OC(C)=O)[C@@H](OC1=O)[C@@H]23
InChIInChI=1S/C18H24O5/c1-3-4-5-6-7-12-16-13(20)8-11-9-14(22-10(2)19)17(15(11)16)23-18(12)21/h11,14-15,17H,3-9H2,1-2H3/t11-,14-,15+,17+/m0/s1
InChIKeyFANXJBIMSKCLBD-ZYIUAKIQSA-N
XLogP2.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate?
The IUPAC name of [(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate (CID 12062510) is [(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate.
What is the SMILES notation for [(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate?
The canonical SMILES for [(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate is CCCCCCC1=C2C(=O)C[C@H]3C[C@H](OC(C)=O)[C@@H](OC1=O)[C@@H]23.
What is the InChIKey of [(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate?
The InChIKey is FANXJBIMSKCLBD-ZYIUAKIQSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-4-5-6-7-12-16-13(20)8-11-9-14(22-10(2)19)17(15(11)16)23-18(12)21/h11,14-15,17H,3-9H2,1-2H3/t11-,14-,15+,17+/m0/s1.
What are the key properties of [(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate?
[(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate has a molecular weight of 320.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate is sourced from PubChem (CID 12062510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).