(3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

C22H41F2O8P — CID 88576273

IUPAC(3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESCCCCOC[C@]1(CC(F)(F)P(=O)(OCC)OCC)O[C@@H]2OC(C)(C)OC2C1OCCCC
InChIInChI=1S/C22H41F2O8P/c1-7-11-13-26-16-21(15-22(23,24)33(25,28-9-3)29-10-4)18(27-14-12-8-2)17-19(32-21)31-20(5,6)30-17/h17-19H,7-16H2,1-6H3/t17?,18?,19-,21-/m0/s1
InChIKeyAUBZJLYRKGAJAY-XSNSTOHYSA-N
MW502.53 g/mol
LogP5.48
Rot. Bonds16

About (3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

(3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (PubChem CID 88576273) has the molecular formula C22H41F2O8P and a molecular weight of 502.53 g/mol. Its IUPAC name is (3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
PubChem CID88576273
Molecular FormulaC22H41F2O8P
Molecular Weight502.53 g/mol
Exact Mass502.25
IUPAC Name(3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESCCCCOC[C@]1(CC(F)(F)P(=O)(OCC)OCC)O[C@@H]2OC(C)(C)OC2C1OCCCC
InChIInChI=1S/C22H41F2O8P/c1-7-11-13-26-16-21(15-22(23,24)33(25,28-9-3)29-10-4)18(27-14-12-8-2)17-19(32-21)31-20(5,6)30-17/h17-19H,7-16H2,1-6H3/t17?,18?,19-,21-/m0/s1
InChIKeyAUBZJLYRKGAJAY-XSNSTOHYSA-N
XLogP5.48
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(3aS,5R,6aS)-6-butoxy-5-(butoxymethyl)-5-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 122453429
[(3aR,5R,6R,6aR)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 102325486
[(3aR,5R)-6-butoxy-5-(butoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 88576267
(3aR,5S,6R,6aR)-6-[diethoxyphosphoryl(difluoro)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101217217
1-diethoxyphosphoryl-1,1-difluorohexane
CID 10445215
(3aR,5R,6R)-5-ethyl-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 71190309
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
(3aR,5R,6S,6aR)-5-(fluoromethyl)-6-methoxy-5-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 170150469
[(5R)-4-butoxy-5-(butoxymethyl)-5-ethyloxolan-3-yl] acetate
CID 70985270
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate
CID 135235540
(5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 91248340
1-[(2R,4R)-3-butoxy-2-(butoxymethyl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]ethanone
CID 118595842

Frequently Asked Questions

What is the IUPAC name of (3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (CID 88576273) is (3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is CCCCOC[C@]1(CC(F)(F)P(=O)(OCC)OCC)O[C@@H]2OC(C)(C)OC2C1OCCCC.
What is the InChIKey of (3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The InChIKey is AUBZJLYRKGAJAY-XSNSTOHYSA-N. The full InChI is InChI=1S/C22H41F2O8P/c1-7-11-13-26-16-21(15-22(23,24)33(25,28-9-3)29-10-4)18(27-14-12-8-2)17-19(32-21)31-20(5,6)30-17/h17-19H,7-16H2,1-6H3/t17?,18?,19-,21-/m0/s1.
What are the key properties of (3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
(3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole has a molecular weight of 502.53 g/mol, XLogP of 5.48, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S)-6-butoxy-5-(butoxymethyl)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is sourced from PubChem (CID 88576273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).