[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate

C25H29F3O11 — CID 102254248

IUPAC[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC[C@@H](OC(=O)CC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H29F3O11/c1-13(29)9-18(31)33-12-17(35-19(32)10-14(2)30)20-21(22-23(36-20)39-24(3,4)38-22)34-11-15-5-7-16(8-6-15)37-25(26,27)28/h5-8,17,20-23H,9-12H2,1-4H3/t17-,20-,21+,22-,23-/m1/s1
InChIKeyKVVDPQROYDYHKU-LDBVRRDLSA-N
MW562.49 g/mol
LogP2.76
Rot. Bonds12

About [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate

[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate (PubChem CID 102254248) has the molecular formula C25H29F3O11 and a molecular weight of 562.49 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
PubChem CID102254248
Molecular FormulaC25H29F3O11
Molecular Weight562.49 g/mol
Exact Mass562.17
IUPAC Name[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC[C@@H](OC(=O)CC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H29F3O11/c1-13(29)9-18(31)33-12-17(35-19(32)10-14(2)30)20-21(22-23(36-20)39-24(3,4)38-22)34-11-15-5-7-16(8-6-15)37-25(26,27)28/h5-8,17,20-23H,9-12H2,1-4H3/t17-,20-,21+,22-,23-/m1/s1
InChIKeyKVVDPQROYDYHKU-LDBVRRDLSA-N
XLogP2.76
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate with MolForge

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Related Compounds

[2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate
CID 44661813
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
[(2S)-2-[(3aR,5S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89152077
(3aR,5R,6S,6aR)-5-[(1R)-1,2-bis[(4-methoxyphenyl)methoxy]ethyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 100990462
[(1R)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl] acetate
CID 102317400
(1R)-1-[(3aS,5R,6S,6aS)-6-[(4-ethoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11877048
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate
CID 10724569
1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol
CID 91079536
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] acetate
CID 101006350
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
[(2S)-2-[(3aR,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 124587561
[(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 122699293

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate?
The IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate (CID 102254248) is [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate.
What is the SMILES notation for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate?
The canonical SMILES for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate is CC(=O)CC(=O)OC[C@@H](OC(=O)CC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate?
The InChIKey is KVVDPQROYDYHKU-LDBVRRDLSA-N. The full InChI is InChI=1S/C25H29F3O11/c1-13(29)9-18(31)33-12-17(35-19(32)10-14(2)30)20-21(22-23(36-20)39-24(3,4)38-22)34-11-15-5-7-16(8-6-15)37-25(26,27)28/h5-8,17,20-23H,9-12H2,1-4H3/t17-,20-,21+,22-,23-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate?
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate has a molecular weight of 562.49 g/mol, XLogP of 2.76, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3-oxobutanoyloxy)ethyl] 3-oxobutanoate is sourced from PubChem (CID 102254248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).