[13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate

C21H25ClO7 — CID 123751327

IUPAC[13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate
SMILESCC(C)C12OC1C1OC13C(C)(CCC1=CCOC1=O)CCC1OC13C2OC(=O)Cl
InChIInChI=1S/C21H25ClO7/c1-10(2)19-13(28-19)14-21(29-14)18(3,7-4-11-6-9-25-15(11)23)8-5-12-20(21,27-12)16(19)26-17(22)24/h6,10,12-14,16H,4-5,7-9H2,1-3H3
InChIKeyDBRGWZQFQDZXDB-UHFFFAOYSA-N
MW424.88 g/mol
LogP2.88
Rot. Bonds5

About [13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate

[13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate (PubChem CID 123751327) has the molecular formula C21H25ClO7 and a molecular weight of 424.88 g/mol. Its IUPAC name is [13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate.

Molecular Properties

Compound Name[13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate
PubChem CID123751327
Molecular FormulaC21H25ClO7
Molecular Weight424.88 g/mol
Exact Mass424.13
IUPAC Name[13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate
SMILESCC(C)C12OC1C1OC13C(C)(CCC1=CCOC1=O)CCC1OC13C2OC(=O)Cl
InChIInChI=1S/C21H25ClO7/c1-10(2)19-13(28-19)14-21(29-14)18(3,7-4-11-6-9-25-15(11)23)8-5-12-20(21,27-12)16(19)26-17(22)24/h6,10,12-14,16H,4-5,7-9H2,1-3H3
InChIKeyDBRGWZQFQDZXDB-UHFFFAOYSA-N
XLogP2.88
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate?
The IUPAC name of [13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate (CID 123751327) is [13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate.
What is the SMILES notation for [13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate?
The canonical SMILES for [13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate is CC(C)C12OC1C1OC13C(C)(CCC1=CCOC1=O)CCC1OC13C2OC(=O)Cl.
What is the InChIKey of [13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate?
The InChIKey is DBRGWZQFQDZXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO7/c1-10(2)19-13(28-19)14-21(29-14)18(3,7-4-11-6-9-25-15(11)23)8-5-12-20(21,27-12)16(19)26-17(22)24/h6,10,12-14,16H,4-5,7-9H2,1-3H3.
What are the key properties of [13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate?
[13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate has a molecular weight of 424.88 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate is sourced from PubChem (CID 123751327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).