[6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate

C30H28O7S — CID 57124222

IUPAC[6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(OC(=O)c2ccccc2OC)c2cc(CC(O)CSC)ccc12
InChIInChI=1S/C30H28O7S/c1-34-25-10-6-4-8-22(25)29(32)36-27-14-15-28(37-30(33)23-9-5-7-11-26(23)35-2)24-17-19(12-13-21(24)27)16-20(31)18-38-3/h4-15,17,20,31H,16,18H2,1-3H3
InChIKeyLUCWQELWQPOOFE-UHFFFAOYSA-N
MW532.61 g/mol
LogP5.56
Rot. Bonds10

About [6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate

[6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate (PubChem CID 57124222) has the molecular formula C30H28O7S and a molecular weight of 532.61 g/mol. Its IUPAC name is [6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
PubChem CID57124222
Molecular FormulaC30H28O7S
Molecular Weight532.61 g/mol
Exact Mass532.16
IUPAC Name[6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(OC(=O)c2ccccc2OC)c2cc(CC(O)CSC)ccc12
InChIInChI=1S/C30H28O7S/c1-34-25-10-6-4-8-22(25)29(32)36-27-14-15-28(37-30(33)23-9-5-7-11-26(23)35-2)24-17-19(12-13-21(24)27)16-20(31)18-38-3/h4-15,17,20,31H,16,18H2,1-3H3
InChIKeyLUCWQELWQPOOFE-UHFFFAOYSA-N
XLogP5.56
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate?
The IUPAC name of [6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate (CID 57124222) is [6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate.
What is the SMILES notation for [6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate?
The canonical SMILES for [6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc(OC(=O)c2ccccc2OC)c2cc(CC(O)CSC)ccc12.
What is the InChIKey of [6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate?
The InChIKey is LUCWQELWQPOOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O7S/c1-34-25-10-6-4-8-22(25)29(32)36-27-14-15-28(37-30(33)23-9-5-7-11-26(23)35-2)24-17-19(12-13-21(24)27)16-20(31)18-38-3/h4-15,17,20,31H,16,18H2,1-3H3.
What are the key properties of [6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate?
[6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate has a molecular weight of 532.61 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate is sourced from PubChem (CID 57124222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).