6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one

C22H18O5 — CID 158085632

IUPAC6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one
SMILESO=c1oc2c(CO)cc(CO)cc2cc1-c1ccc2cc(CO)ccc2c1
InChIInChI=1S/C22H18O5/c23-10-13-1-2-16-8-17(4-3-15(16)5-13)20-9-18-6-14(11-24)7-19(12-25)21(18)27-22(20)26/h1-9,23-25H,10-12H2
InChIKeyAJAYGZHIVLBMCN-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.09
Rot. Bonds4

About 6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one

6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one (PubChem CID 158085632) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is 6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one.

Molecular Properties

Compound Name6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one
PubChem CID158085632
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one
SMILESO=c1oc2c(CO)cc(CO)cc2cc1-c1ccc2cc(CO)ccc2c1
InChIInChI=1S/C22H18O5/c23-10-13-1-2-16-8-17(4-3-15(16)5-13)20-9-18-6-14(11-24)7-19(12-25)21(18)27-22(20)26/h1-9,23-25H,10-12H2
InChIKeyAJAYGZHIVLBMCN-UHFFFAOYSA-N
XLogP3.09
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one?
The IUPAC name of 6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one (CID 158085632) is 6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one.
What is the SMILES notation for 6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one?
The canonical SMILES for 6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one is O=c1oc2c(CO)cc(CO)cc2cc1-c1ccc2cc(CO)ccc2c1.
What is the InChIKey of 6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one?
The InChIKey is AJAYGZHIVLBMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c23-10-13-1-2-16-8-17(4-3-15(16)5-13)20-9-18-6-14(11-24)7-19(12-25)21(18)27-22(20)26/h1-9,23-25H,10-12H2.
What are the key properties of 6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one?
6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one has a molecular weight of 362.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(hydroxymethyl)-3-[6-(hydroxymethyl)naphthalen-2-yl]chromen-2-one is sourced from PubChem (CID 158085632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).