10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one

C21H24O6 — CID 139590087

IUPAC10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
SMILESCCCCOCc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O
InChIInChI=1S/C21H24O6/c1-5-6-7-25-10-14-16(23)8-11(2)17-20(14)26-18-12(3)9-15(22)13(4)19(18)27-21(17)24/h8-9,22-23H,5-7,10H2,1-4H3
InChIKeyPNEVDBWCRSYOTH-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.66
Rot. Bonds5

About 10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one

10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one (PubChem CID 139590087) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one.

Molecular Properties

Compound Name10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
PubChem CID139590087
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
SMILESCCCCOCc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O
InChIInChI=1S/C21H24O6/c1-5-6-7-25-10-14-16(23)8-11(2)17-20(14)26-18-12(3)9-15(22)13(4)19(18)27-21(17)24/h8-9,22-23H,5-7,10H2,1-4H3
InChIKeyPNEVDBWCRSYOTH-UHFFFAOYSA-N
XLogP4.66
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one?
The IUPAC name of 10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one (CID 139590087) is 10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one.
What is the SMILES notation for 10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one?
The canonical SMILES for 10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one is CCCCOCc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O.
What is the InChIKey of 10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one?
The InChIKey is PNEVDBWCRSYOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-5-6-7-25-10-14-16(23)8-11(2)17-20(14)26-18-12(3)9-15(22)13(4)19(18)27-21(17)24/h8-9,22-23H,5-7,10H2,1-4H3.
What are the key properties of 10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one?
10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one has a molecular weight of 372.42 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one is sourced from PubChem (CID 139590087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).