[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate

C25H29F3O6Si — CID 101389026

IUPAC[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate
SMILESC[Si](C)(C)O[C@](C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H29F3O6Si/c1-35(2,3)34-24(25(26,27)28,18-12-8-5-9-13-18)23(29)33-20-16-32-21-19(15-31-22(20)21)30-14-17-10-6-4-7-11-17/h4-13,19-22H,14-16H2,1-3H3/t19-,20+,21+,22+,24-/m0/s1
InChIKeyLJTMOFKZWQKSNK-PIIZRUITSA-N
MW510.58 g/mol
LogP4.59
Rot. Bonds8

About [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate

[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate (PubChem CID 101389026) has the molecular formula C25H29F3O6Si and a molecular weight of 510.58 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate
PubChem CID101389026
Molecular FormulaC25H29F3O6Si
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC Name[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate
SMILESC[Si](C)(C)O[C@](C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H29F3O6Si/c1-35(2,3)34-24(25(26,27)28,18-12-8-5-9-13-18)23(29)33-20-16-32-21-19(15-31-22(20)21)30-14-17-10-6-4-7-11-17/h4-13,19-22H,14-16H2,1-3H3/t19-,20+,21+,22+,24-/m0/s1
InChIKeyLJTMOFKZWQKSNK-PIIZRUITSA-N
XLogP4.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate with MolForge

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Related Compounds

[(3S,3aR,6R,6aR)-3-[(4-chlorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate
CID 11606350
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate
CID 11077127
(3R,3aR,6R,6aR)-3-phenylmethoxy-6-[(Z)-prop-1-enoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 11033116
[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(hydroxymethyl)benzoate
CID 58151002
2-[[(3R,3aR,6S,6aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]ethanol
CID 146629320
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
CID 11886487
[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
CID 102210903
(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 45361682
2-methoxy-N-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)acetamide
CID 73134732
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886490
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate?
The IUPAC name of [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate (CID 101389026) is [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate is C[Si](C)(C)O[C@](C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OCc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate?
The InChIKey is LJTMOFKZWQKSNK-PIIZRUITSA-N. The full InChI is InChI=1S/C25H29F3O6Si/c1-35(2,3)34-24(25(26,27)28,18-12-8-5-9-13-18)23(29)33-20-16-32-21-19(15-31-22(20)21)30-14-17-10-6-4-7-11-17/h4-13,19-22H,14-16H2,1-3H3/t19-,20+,21+,22+,24-/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate?
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate has a molecular weight of 510.58 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate is sourced from PubChem (CID 101389026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).