10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole

C34H48O6 — CID 102524564

IUPAC10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole
SMILESCCCCCCCCCCCCCCCCOc1c2cc3c(cc2cc2c(OC)c(OC)c(OC)cc12)OCO3
InChIInChI=1S/C34H48O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38-32-26-22-30-29(39-24-40-30)21-25(26)20-27-28(32)23-31(35-2)34(37-4)33(27)36-3/h20-23H,5-19,24H2,1-4H3
InChIKeyLLRXMBASGKZZMG-UHFFFAOYSA-N
MW552.75 g/mol
LogP9.61
Rot. Bonds19

About 10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole

10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole (PubChem CID 102524564) has the molecular formula C34H48O6 and a molecular weight of 552.75 g/mol. Its IUPAC name is 10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole.

Molecular Properties

Compound Name10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole
PubChem CID102524564
Molecular FormulaC34H48O6
Molecular Weight552.75 g/mol
Exact Mass552.35
IUPAC Name10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole
SMILESCCCCCCCCCCCCCCCCOc1c2cc3c(cc2cc2c(OC)c(OC)c(OC)cc12)OCO3
InChIInChI=1S/C34H48O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38-32-26-22-30-29(39-24-40-30)21-25(26)20-27-28(32)23-31(35-2)34(37-4)33(27)36-3/h20-23H,5-19,24H2,1-4H3
InChIKeyLLRXMBASGKZZMG-UHFFFAOYSA-N
XLogP9.61
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole?
The IUPAC name of 10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole (CID 102524564) is 10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole.
What is the SMILES notation for 10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole?
The canonical SMILES for 10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole is CCCCCCCCCCCCCCCCOc1c2cc3c(cc2cc2c(OC)c(OC)c(OC)cc12)OCO3.
What is the InChIKey of 10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole?
The InChIKey is LLRXMBASGKZZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38-32-26-22-30-29(39-24-40-30)21-25(26)20-27-28(32)23-31(35-2)34(37-4)33(27)36-3/h20-23H,5-19,24H2,1-4H3.
What are the key properties of 10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole?
10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole has a molecular weight of 552.75 g/mol, XLogP of 9.61, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexadecoxy-6,7,8-trimethoxynaphtho[3,2-f][1,3]benzodioxole is sourced from PubChem (CID 102524564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).