[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate

C14H30O9P2 — CID 163761070

IUPAC[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate
SMILESCCCCOP(=O)(O)OC[C@H]1O[C@@H](C)CC1OP(=O)(O)OCCCC
InChIInChI=1S/C14H30O9P2/c1-4-6-8-19-24(15,16)21-11-14-13(10-12(3)22-14)23-25(17,18)20-9-7-5-2/h12-14H,4-11H2,1-3H3,(H,15,16)(H,17,18)/t12-,13?,14+/m0/s1
InChIKeyLYFJZERYIXMODO-SMEJFCCLSA-N
MW404.33 g/mol
LogP3.40
Rot. Bonds13

About [(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate

[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate (PubChem CID 163761070) has the molecular formula C14H30O9P2 and a molecular weight of 404.33 g/mol. Its IUPAC name is [(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate
PubChem CID163761070
Molecular FormulaC14H30O9P2
Molecular Weight404.33 g/mol
Exact Mass404.14
IUPAC Name[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate
SMILESCCCCOP(=O)(O)OC[C@H]1O[C@@H](C)CC1OP(=O)(O)OCCCC
InChIInChI=1S/C14H30O9P2/c1-4-6-8-19-24(15,16)21-11-14-13(10-12(3)22-14)23-25(17,18)20-9-7-5-2/h12-14H,4-11H2,1-3H3,(H,15,16)(H,17,18)/t12-,13?,14+/m0/s1
InChIKeyLYFJZERYIXMODO-SMEJFCCLSA-N
XLogP3.40
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane
CID 91250812
[(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid
CID 157280642
[(2R,3S,5S)-2-[[hydroxy-[(2R,3S,5S)-2-[[hydroxy-[(2R,3S,5S)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid;[(2R,3S,5S)-2-[[hydroxy-[(2R,3S,5S)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid;[(2R,3S,5S)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 161335598
dibutyl hydrogen phosphate
CID 158586372
(2-ethyl-5-methyloxolan-3-yl) [3-[(3-methoxy-5-methyloxolan-2-yl)methoxy-propoxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl propyl phosphate
CID 58831606
[2-(methoxymethyl)-5-methyloxolan-3-yl]oxy-methylphosphinic acid
CID 21029752
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
[(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methyl [(2R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] hydrogen phosphate
CID 59925342
CID 153446261
CID 153446261
butyl heptyl hydrogen phosphate
CID 86151412
[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 59914417
3-methoxy-2-[[[(2R,3R,5S)-3-methoxy-5-methyloxolan-2-yl]methoxy-methylphosphoryl]oxymethyl]-5-methyloxolane
CID 170523973

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate?
The IUPAC name of [(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate (CID 163761070) is [(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate.
What is the SMILES notation for [(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate?
The canonical SMILES for [(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate is CCCCOP(=O)(O)OC[C@H]1O[C@@H](C)CC1OP(=O)(O)OCCCC.
What is the InChIKey of [(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate?
The InChIKey is LYFJZERYIXMODO-SMEJFCCLSA-N. The full InChI is InChI=1S/C14H30O9P2/c1-4-6-8-19-24(15,16)21-11-14-13(10-12(3)22-14)23-25(17,18)20-9-7-5-2/h12-14H,4-11H2,1-3H3,(H,15,16)(H,17,18)/t12-,13?,14+/m0/s1.
What are the key properties of [(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate?
[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate has a molecular weight of 404.33 g/mol, XLogP of 3.40, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate is sourced from PubChem (CID 163761070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).