methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate

C21H38O5Si — CID 10431000

IUPACmethyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate
SMILESCC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H](CC(=O)OC)C[C@H]2O1
InChIInChI=1S/C21H38O5Si/c1-8-9-10-11-16(26-27(6,7)21(2,3)4)18-14-19-17(25-18)12-15(24-19)13-20(22)23-5/h9-10,15-19H,8,11-14H2,1-7H3/b10-9+/t15-,16-,17+,18+,19+/m0/s1
InChIKeyKFENARDMGJVZMK-ICOWJTGXSA-N
MW398.62 g/mol
LogP4.61
Rot. Bonds8

About methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate

methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate (PubChem CID 10431000) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate
PubChem CID10431000
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Namemethyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate
SMILESCC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H](CC(=O)OC)C[C@H]2O1
InChIInChI=1S/C21H38O5Si/c1-8-9-10-11-16(26-27(6,7)21(2,3)4)18-14-19-17(25-18)12-15(24-19)13-20(22)23-5/h9-10,15-19H,8,11-14H2,1-7H3/b10-9+/t15-,16-,17+,18+,19+/m0/s1
InChIKeyKFENARDMGJVZMK-ICOWJTGXSA-N
XLogP4.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-1-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-3,3a,6,7,8,8a-hexahydro-2H-furo[3,2-b]oxepin-5-one
CID 5388218
2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetic acid
CID 10452635
2-[1-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-3,3a,6,7,8,8a-hexahydro-2H-furo[3,2-b]oxepin-5-one
CID 365794
(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-carbaldehyde
CID 10383519
5-[(2S,5S)-5-[(2S,5R)-5-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxyundec-4-enyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one
CID 11214370
(2R,3aR,7aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
CID 11221975
(2R,3aR,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101950827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate (CID 10431000) is methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate is CC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H](CC(=O)OC)C[C@H]2O1.
What is the InChIKey of methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate?
The InChIKey is KFENARDMGJVZMK-ICOWJTGXSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-8-9-10-11-16(26-27(6,7)21(2,3)4)18-14-19-17(25-18)12-15(24-19)13-20(22)23-5/h9-10,15-19H,8,11-14H2,1-7H3/b10-9+/t15-,16-,17+,18+,19+/m0/s1.
What are the key properties of methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate?
methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate has a molecular weight of 398.62 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate is sourced from PubChem (CID 10431000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).