methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate

C25H32O5 — CID 54080931

IUPACmethyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate
SMILESCCCCCCc1ccc2c(c1)-c1oc(C(=O)OC)c(C)c(=O)c1C(CCCC)O2
InChIInChI=1S/C25H32O5/c1-5-7-9-10-11-17-13-14-19-18(15-17)24-21(20(29-19)12-8-6-2)22(26)16(3)23(30-24)25(27)28-4/h13-15,20H,5-12H2,1-4H3
InChIKeyMNBJXCKENLHSSD-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.15
Rot. Bonds9

About methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate

methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate (PubChem CID 54080931) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate
PubChem CID54080931
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namemethyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate
SMILESCCCCCCc1ccc2c(c1)-c1oc(C(=O)OC)c(C)c(=O)c1C(CCCC)O2
InChIInChI=1S/C25H32O5/c1-5-7-9-10-11-17-13-14-19-18(15-17)24-21(20(29-19)12-8-6-2)22(26)16(3)23(30-24)25(27)28-4/h13-15,20H,5-12H2,1-4H3
InChIKeyMNBJXCKENLHSSD-UHFFFAOYSA-N
XLogP6.15
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.15
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate?
The IUPAC name of methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate (CID 54080931) is methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate?
The canonical SMILES for methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate is CCCCCCc1ccc2c(c1)-c1oc(C(=O)OC)c(C)c(=O)c1C(CCCC)O2.
What is the InChIKey of methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate?
The InChIKey is MNBJXCKENLHSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-5-7-9-10-11-17-13-14-19-18(15-17)24-21(20(29-19)12-8-6-2)22(26)16(3)23(30-24)25(27)28-4/h13-15,20H,5-12H2,1-4H3.
What are the key properties of methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate?
methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 54080931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).