[bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate

C20H23O10P — CID 3619

IUPAC[bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate
SMILESCC(=O)OCOC(c1ccc2ccccc2c1)P(=O)(OCOC(C)=O)OCOC(C)=O
InChIInChI=1S/C20H23O10P/c1-14(21)25-11-28-20(19-9-8-17-6-4-5-7-18(17)10-19)31(24,29-12-26-15(2)22)30-13-27-16(3)23/h4-10,20H,11-13H2,1-3H3
InChIKeyUQODAZKXEREJLZ-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.64
Rot. Bonds11

About [bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate

[bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate (PubChem CID 3619) has the molecular formula C20H23O10P and a molecular weight of 454.37 g/mol. Its IUPAC name is [bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate.

Molecular Properties

Compound Name[bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate
PubChem CID3619
Molecular FormulaC20H23O10P
Molecular Weight454.37 g/mol
Exact Mass454.10
IUPAC Name[bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate
SMILESCC(=O)OCOC(c1ccc2ccccc2c1)P(=O)(OCOC(C)=O)OCOC(C)=O
InChIInChI=1S/C20H23O10P/c1-14(21)25-11-28-20(19-9-8-17-6-4-5-7-18(17)10-19)31(24,29-12-26-15(2)22)30-13-27-16(3)23/h4-10,20H,11-13H2,1-3H3
InChIKeyUQODAZKXEREJLZ-UHFFFAOYSA-N
XLogP3.64
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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[(6R)-6-hydroxy-6-naphthalen-2-ylhexa-2,4-diynyl] acetate
CID 102291904
1-diethoxyphosphoryl-N-[diethoxyphosphoryl(naphthalen-2-yl)methyl]-1-naphthalen-2-ylmethanamine
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ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 23420188
2-aminooxy-2-naphthalen-2-ylacetamide
CID 69280551
acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid
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(2R)-2-naphthalen-2-ylpropanamide
CID 101175106
ethyl 5-amino-4-methyl-5-naphthalen-2-ylpent-2-enoate
CID 57289580
(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol
CID 101234159
(2-acetamido-2-naphthalen-2-ylethyl)phosphonic acid
CID 71145120

Frequently Asked Questions

What is the IUPAC name of [bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate?
The IUPAC name of [bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate (CID 3619) is [bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate.
What is the SMILES notation for [bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate?
The canonical SMILES for [bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate is CC(=O)OCOC(c1ccc2ccccc2c1)P(=O)(OCOC(C)=O)OCOC(C)=O.
What is the InChIKey of [bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate?
The InChIKey is UQODAZKXEREJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O10P/c1-14(21)25-11-28-20(19-9-8-17-6-4-5-7-18(17)10-19)31(24,29-12-26-15(2)22)30-13-27-16(3)23/h4-10,20H,11-13H2,1-3H3.
What are the key properties of [bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate?
[bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate has a molecular weight of 454.37 g/mol, XLogP of 3.64, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(acetyloxymethoxy)phosphoryl-naphthalen-2-ylmethoxy]methyl acetate is sourced from PubChem (CID 3619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).