tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate

C25H31NO6 — CID 88631725

IUPACtert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate
SMILESCCCCCC(=O)N(C(=O)OC(C)(C)C)c1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12
InChIInChI=1S/C25H31NO6/c1-8-9-10-11-19(27)26(24(29)32-25(5,6)7)21-16(4)30-23-15(3)22-17(13-18(21)23)14(2)12-20(28)31-22/h12-13H,8-11H2,1-7H3
InChIKeyHJAPBJDSDYUFNW-UHFFFAOYSA-N
MW441.52 g/mol
LogP6.31
Rot. Bonds5

About tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate

tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate (PubChem CID 88631725) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate
PubChem CID88631725
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Nametert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate
SMILESCCCCCC(=O)N(C(=O)OC(C)(C)C)c1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12
InChIInChI=1S/C25H31NO6/c1-8-9-10-11-19(27)26(24(29)32-25(5,6)7)21-16(4)30-23-15(3)22-17(13-18(21)23)14(2)12-20(28)31-22/h12-13H,8-11H2,1-7H3
InChIKeyHJAPBJDSDYUFNW-UHFFFAOYSA-N
XLogP6.31
TPSA89.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate?
The IUPAC name of tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate (CID 88631725) is tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate?
The canonical SMILES for tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate is CCCCCC(=O)N(C(=O)OC(C)(C)C)c1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12.
What is the InChIKey of tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate?
The InChIKey is HJAPBJDSDYUFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-8-9-10-11-19(27)26(24(29)32-25(5,6)7)21-16(4)30-23-15(3)22-17(13-18(21)23)14(2)12-20(28)31-22/h12-13H,8-11H2,1-7H3.
What are the key properties of tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate?
tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate has a molecular weight of 441.52 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-hexanoyl-N-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)carbamate is sourced from PubChem (CID 88631725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).