8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione

C16H17NO5 — CID 143801806

IUPAC8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione
SMILESCCCc1cc(=O)oc2c3c(cc(O)c12)OC(CN)CC3=O
InChIInChI=1S/C16H17NO5/c1-2-3-8-4-13(20)22-16-14(8)11(19)6-12-15(16)10(18)5-9(7-17)21-12/h4,6,9,19H,2-3,5,7,17H2,1H3
InChIKeyNTPWVYSEKYLGMO-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.74
Rot. Bonds3

About 8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione

8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione (PubChem CID 143801806) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione.

Molecular Properties

Compound Name8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione
PubChem CID143801806
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione
SMILESCCCc1cc(=O)oc2c3c(cc(O)c12)OC(CN)CC3=O
InChIInChI=1S/C16H17NO5/c1-2-3-8-4-13(20)22-16-14(8)11(19)6-12-15(16)10(18)5-9(7-17)21-12/h4,6,9,19H,2-3,5,7,17H2,1H3
InChIKeyNTPWVYSEKYLGMO-UHFFFAOYSA-N
XLogP1.74
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione?
The IUPAC name of 8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione (CID 143801806) is 8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione.
What is the SMILES notation for 8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione?
The canonical SMILES for 8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione is CCCc1cc(=O)oc2c3c(cc(O)c12)OC(CN)CC3=O.
What is the InChIKey of 8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione?
The InChIKey is NTPWVYSEKYLGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-2-3-8-4-13(20)22-16-14(8)11(19)6-12-15(16)10(18)5-9(7-17)21-12/h4,6,9,19H,2-3,5,7,17H2,1H3.
What are the key properties of 8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione?
8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione has a molecular weight of 303.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(aminomethyl)-5-hydroxy-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione is sourced from PubChem (CID 143801806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).