[(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate

C33H37BrO7Si — CID 11679082

IUPAC[(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate
SMILESCC(=O)OC1C[C@@]2(c3cccc(Br)c3)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C33H37BrO7Si/c1-22(35)38-29-20-33(24-13-12-14-25(34)19-24)31(40-29)30(39-23(2)36)28(41-33)21-37-42(32(3,4)5,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-19,28-31H,20-21H2,1-5H3/t28-,29?,30-,31-,33+/m1/s1
InChIKeyHOLRCTWSDDFTCZ-UTLWTRNISA-N
MW653.64 g/mol
LogP5.23
Rot. Bonds8

About [(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate

[(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate (PubChem CID 11679082) has the molecular formula C33H37BrO7Si and a molecular weight of 653.64 g/mol. Its IUPAC name is [(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate.

Molecular Properties

Compound Name[(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate
PubChem CID11679082
Molecular FormulaC33H37BrO7Si
Molecular Weight653.64 g/mol
Exact Mass652.15
IUPAC Name[(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate
SMILESCC(=O)OC1C[C@@]2(c3cccc(Br)c3)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C33H37BrO7Si/c1-22(35)38-29-20-33(24-13-12-14-25(34)19-24)31(40-29)30(39-23(2)36)28(41-33)21-37-42(32(3,4)5,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-19,28-31H,20-21H2,1-5H3/t28-,29?,30-,31-,33+/m1/s1
InChIKeyHOLRCTWSDDFTCZ-UTLWTRNISA-N
XLogP5.23
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.64
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3aS,5R,6R,6aR)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 11520675
[(2S,3aS,5R,6R,6aR)-2-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 11585783
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(2S,3aS,5R,6R,6aR)-3a-(2-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 11664841
[(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 101263194
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
[(5R)-2-[(3aR,4R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101046336
[(5S)-2-[(3aR,4R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101046337
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 101063849

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate?
The IUPAC name of [(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate (CID 11679082) is [(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate.
What is the SMILES notation for [(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate?
The canonical SMILES for [(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate is CC(=O)OC1C[C@@]2(c3cccc(Br)c3)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OC(C)=O)[C@H]2O1.
What is the InChIKey of [(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate?
The InChIKey is HOLRCTWSDDFTCZ-UTLWTRNISA-N. The full InChI is InChI=1S/C33H37BrO7Si/c1-22(35)38-29-20-33(24-13-12-14-25(34)19-24)31(40-29)30(39-23(2)36)28(41-33)21-37-42(32(3,4)5,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-19,28-31H,20-21H2,1-5H3/t28-,29?,30-,31-,33+/m1/s1.
What are the key properties of [(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate?
[(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate has a molecular weight of 653.64 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,6aR)-6-acetyloxy-3a-(3-bromophenyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl] acetate is sourced from PubChem (CID 11679082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).