[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate

C20H24O8 — CID 23277003

IUPAC[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OC3C(O)C(O)OC(CO)C3O)ccc2c1
InChIInChI=1S/C20H24O8/c1-10(11-3-4-13-8-14(26-2)6-5-12(13)7-11)19(24)28-18-16(22)15(9-21)27-20(25)17(18)23/h3-8,10,15-18,20-23,25H,9H2,1-2H3
InChIKeyNUIRBEXVHCDUBM-UHFFFAOYSA-N
MW392.40 g/mol
LogP0.29
Rot. Bonds5

About [2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate

[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 23277003) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is [2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID23277003
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OC3C(O)C(O)OC(CO)C3O)ccc2c1
InChIInChI=1S/C20H24O8/c1-10(11-3-4-13-8-14(26-2)6-5-12(13)7-11)19(24)28-18-16(22)15(9-21)27-20(25)17(18)23/h3-8,10,15-18,20-23,25H,9H2,1-2H3
InChIKeyNUIRBEXVHCDUBM-UHFFFAOYSA-N
XLogP0.29
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate (CID 23277003) is [2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)OC3C(O)C(O)OC(CO)C3O)ccc2c1.
What is the InChIKey of [2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is NUIRBEXVHCDUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8/c1-10(11-3-4-13-8-14(26-2)6-5-12(13)7-11)19(24)28-18-16(22)15(9-21)27-20(25)17(18)23/h3-8,10,15-18,20-23,25H,9H2,1-2H3.
What are the key properties of [2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate?
[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 392.40 g/mol, XLogP of 0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 23277003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).