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

C19H26O5 — CID 12062504

IUPAC[(4R,6S,7S,11R)-10-hexyl-11-methyl-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@@]23C
InChIInChI=1S/C19H26O5/c1-4-5-6-7-8-13-16-14(21)9-12-10-15(23-11(2)20)17(19(12,16)3)24-18(13)22/h12,15,17H,4-10H2,1-3H3/t12-,15-,17+,19+/m0/s1
InChIKeyDDQZFHKJVMQIAE-FAAYRAOTSA-N
MW334.41 g/mol
LogP3.11
Rot. Bonds6

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

[(4R,6S,7S,11R)-10-hexyl-11-methyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate (PubChem CID 12062504) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(4R,6S,7S,11R)-10-hexyl-11-methyl-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-11-methyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate
PubChem CID12062504
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(4R,6S,7S,11R)-10-hexyl-11-methyl-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@@]23C
InChIInChI=1S/C19H26O5/c1-4-5-6-7-8-13-16-14(21)9-12-10-15(23-11(2)20)17(19(12,16)3)24-18(13)22/h12,15,17H,4-10H2,1-3H3/t12-,15-,17+,19+/m0/s1
InChIKeyDDQZFHKJVMQIAE-FAAYRAOTSA-N
XLogP3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S,7S,11R)-10-hexyl-11-methyl-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-11-methyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate (CID 12062504) is [(4R,6S,7S,11R)-10-hexyl-11-methyl-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-11-methyl-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-11-methyl-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@@]23C.
What is the InChIKey of [(4R,6S,7S,11R)-10-hexyl-11-methyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate?
The InChIKey is DDQZFHKJVMQIAE-FAAYRAOTSA-N. The full InChI is InChI=1S/C19H26O5/c1-4-5-6-7-8-13-16-14(21)9-12-10-15(23-11(2)20)17(19(12,16)3)24-18(13)22/h12,15,17H,4-10H2,1-3H3/t12-,15-,17+,19+/m0/s1.
What are the key properties of [(4R,6S,7S,11R)-10-hexyl-11-methyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate?
[(4R,6S,7S,11R)-10-hexyl-11-methyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate has a molecular weight of 334.41 g/mol, XLogP of 3.11, 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-11-methyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate is sourced from PubChem (CID 12062504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).