1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol

C12H18O9P2 — CID 11748942

IUPAC1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol
SMILESCOP(=O)(OC)C(O)(c1ccc2c(c1)OCO2)P(=O)(OC)OC
InChIInChI=1S/C12H18O9P2/c1-16-22(14,17-2)12(13,23(15,18-3)19-4)9-5-6-10-11(7-9)21-8-20-10/h5-7,13H,8H2,1-4H3
InChIKeyZJLLAQSOQLJQPN-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.49
Rot. Bonds7

About 1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol

1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol (PubChem CID 11748942) has the molecular formula C12H18O9P2 and a molecular weight of 368.22 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol
PubChem CID11748942
Molecular FormulaC12H18O9P2
Molecular Weight368.22 g/mol
Exact Mass368.04
IUPAC Name1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol
SMILESCOP(=O)(OC)C(O)(c1ccc2c(c1)OCO2)P(=O)(OC)OC
InChIInChI=1S/C12H18O9P2/c1-16-22(14,17-2)12(13,23(15,18-3)19-4)9-5-6-10-11(7-9)21-8-20-10/h5-7,13H,8H2,1-4H3
InChIKeyZJLLAQSOQLJQPN-UHFFFAOYSA-N
XLogP2.49
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol
CID 162733869
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
CID 107140483
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 90497723
3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82049199
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol?
The IUPAC name of 1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol (CID 11748942) is 1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol.
What is the SMILES notation for 1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol?
The canonical SMILES for 1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol is COP(=O)(OC)C(O)(c1ccc2c(c1)OCO2)P(=O)(OC)OC.
What is the InChIKey of 1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol?
The InChIKey is ZJLLAQSOQLJQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O9P2/c1-16-22(14,17-2)12(13,23(15,18-3)19-4)9-5-6-10-11(7-9)21-8-20-10/h5-7,13H,8H2,1-4H3.
What are the key properties of 1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol?
1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol has a molecular weight of 368.22 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol is sourced from PubChem (CID 11748942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).