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

C20H36O5Si — CID 10452635

IUPAC2-[(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
SMILESCC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H](CC(=O)O)C[C@H]2O1
InChIInChI=1S/C20H36O5Si/c1-7-8-9-10-15(25-26(5,6)20(2,3)4)17-13-18-16(24-17)11-14(23-18)12-19(21)22/h8-9,14-18H,7,10-13H2,1-6H3,(H,21,22)/b9-8+/t14-,15-,16+,17+,18+/m0/s1
InChIKeyHMTAPONRKDQHKE-SRSSEHASSA-N
MW384.59 g/mol
LogP4.52
Rot. Bonds8

About 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

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 (PubChem CID 10452635) has the molecular formula C20H36O5Si and a molecular weight of 384.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID10452635
Molecular FormulaC20H36O5Si
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Name2-[(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
SMILESCC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H](CC(=O)O)C[C@H]2O1
InChIInChI=1S/C20H36O5Si/c1-7-8-9-10-15(25-26(5,6)20(2,3)4)17-13-18-16(24-17)11-14(23-18)12-19(21)22/h8-9,14-18H,7,10-13H2,1-6H3,(H,21,22)/b9-8+/t14-,15-,16+,17+,18+/m0/s1
InChIKeyHMTAPONRKDQHKE-SRSSEHASSA-N
XLogP4.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)O)C[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is HMTAPONRKDQHKE-SRSSEHASSA-N. The full InChI is InChI=1S/C20H36O5Si/c1-7-8-9-10-15(25-26(5,6)20(2,3)4)17-13-18-16(24-17)11-14(23-18)12-19(21)22/h8-9,14-18H,7,10-13H2,1-6H3,(H,21,22)/b9-8+/t14-,15-,16+,17+,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 384.59 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10452635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).