4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one

C17H31N2O7P — CID 70814539

IUPAC4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one
SMILESCCCCOC1=C(OP(=O)(N(C)C)N(C)C)C(=O)OC1C1COC(C)(C)O1
InChIInChI=1S/C17H31N2O7P/c1-8-9-10-22-14-13(12-11-23-17(2,3)25-12)24-16(20)15(14)26-27(21,18(4)5)19(6)7/h12-13H,8-11H2,1-7H3
InChIKeyNZSMQFBINJTYAM-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.34
Rot. Bonds9

About 4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one

4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one (PubChem CID 70814539) has the molecular formula C17H31N2O7P and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one.

Molecular Properties

Compound Name4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one
PubChem CID70814539
Molecular FormulaC17H31N2O7P
Molecular Weight406.42 g/mol
Exact Mass406.19
IUPAC Name4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one
SMILESCCCCOC1=C(OP(=O)(N(C)C)N(C)C)C(=O)OC1C1COC(C)(C)O1
InChIInChI=1S/C17H31N2O7P/c1-8-9-10-22-14-13(12-11-23-17(2,3)25-12)24-16(20)15(14)26-27(21,18(4)5)19(6)7/h12-13H,8-11H2,1-7H3
InChIKeyNZSMQFBINJTYAM-UHFFFAOYSA-N
XLogP2.34
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one with MolForge

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Related Compounds

[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate
CID 102280897
[(2R)-4-acetyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl]oxymethyl acetate
CID 132565115
(2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one
CID 18600175
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-(4-methoxyphenyl)-2H-furan-5-one
CID 132579704
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 66830755
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one
CID 154072225
[(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate
CID 101385864
(2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene
CID 126746381
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3-(methoxymethoxy)-2H-furan-5-one
CID 160631514
1-chloro-4-ethylbenzene;(2R)-4-(4-chloro-N-methylanilino)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-2H-furan-5-one;(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxy-4-methyl-2H-furan-5-one
CID 158791440
(2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one
CID 28951440
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one
CID 28952075

Frequently Asked Questions

What is the IUPAC name of 4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one?
The IUPAC name of 4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one (CID 70814539) is 4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one.
What is the SMILES notation for 4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one?
The canonical SMILES for 4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one is CCCCOC1=C(OP(=O)(N(C)C)N(C)C)C(=O)OC1C1COC(C)(C)O1.
What is the InChIKey of 4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one?
The InChIKey is NZSMQFBINJTYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N2O7P/c1-8-9-10-22-14-13(12-11-23-17(2,3)25-12)24-16(20)15(14)26-27(21,18(4)5)19(6)7/h12-13H,8-11H2,1-7H3.
What are the key properties of 4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one?
4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one has a molecular weight of 406.42 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one is sourced from PubChem (CID 70814539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).