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

C14H26O5Si — CID 139050175

IUPAC(2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-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-/m1/s1
InChIKeyQODGIXAKZQVOJV-NJIBTWPXSA-N
MW302.44 g/mol
LogP1.84
Rot. Bonds3

About (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-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-[(1R)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 139050175) 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-[(1R)-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-[(1R)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID139050175
Molecular FormulaC14H26O5Si
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-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-/m1/s1
InChIKeyQODGIXAKZQVOJV-NJIBTWPXSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-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-[(1R)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 139050175) is (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-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-[(1R)-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-[(1R)-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-[(1R)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is QODGIXAKZQVOJV-NJIBTWPXSA-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-/m1/s1.
What are the key properties of (2R,3R,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-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-[(1R)-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-[(1R)-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 139050175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).