(2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C14H26O5Si — CID 139050176

IUPAC(2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESC[C@H](O)[C@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O5Si/c1-8(15)11-13(19-20(5,6)14(2,3)4)12-9(17-11)7-10(16)18-12/h8-9,11-13,15H,7H2,1-6H3/t8-,9-,11+,12+,13+/m0/s1
InChIKeyQODGIXAKZQVOJV-MAMCYAMTSA-N
MW302.44 g/mol
LogP1.84
Rot. Bonds3

About (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 139050176) has the molecular formula C14H26O5Si and a molecular weight of 302.44 g/mol. Its IUPAC name is (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID139050176
Molecular FormulaC14H26O5Si
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESC[C@H](O)[C@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O5Si/c1-8(15)11-13(19-20(5,6)14(2,3)4)12-9(17-11)7-10(16)18-12/h8-9,11-13,15H,7H2,1-6H3/t8-,9-,11+,12+,13+/m0/s1
InChIKeyQODGIXAKZQVOJV-MAMCYAMTSA-N
XLogP1.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one with MolForge

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Related Compounds

(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580177
(2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580326
[(1S)-1-[(2R,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 132489970
[(1S)-1-[(2S,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 145960625
[(1R)-1-[(2R,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 145962753
[(1R)-1-[(2S,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 145963731
Protulactone A
CID 139584261
(3aS,6R,6aS)-6-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 14106432
(6R)-6-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 173787690
methyl 2-[(2S,3aR,5R,6aR)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]acetate
CID 10262744
(5R)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxypropyl]oxolan-2-one
CID 10779889
(5S)-5-[[tert-butyl(dimethyl)silyl]oxy-[(2S)-5-oxooxolan-2-yl]methyl]oxolan-2-one
CID 14658518

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 139050176) is (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is C[C@H](O)[C@H]1O[C@H]2CC(=O)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is QODGIXAKZQVOJV-MAMCYAMTSA-N. The full InChI is InChI=1S/C14H26O5Si/c1-8(15)11-13(19-20(5,6)14(2,3)4)12-9(17-11)7-10(16)18-12/h8-9,11-13,15H,7H2,1-6H3/t8-,9-,11+,12+,13+/m0/s1.
What are the key properties of (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 302.44 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 139050176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).