(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one

C22H44O5Si2 — CID 10599440

IUPAC(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESC[C@H]1OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C/[C@H]1O
InChIInChI=1S/C22H44O5Si2/c1-16-17(23)12-13-18(26-28(8,9)21(2,3)4)19(14-15-20(24)25-16)27-29(10,11)22(5,6)7/h12-13,16-19,23H,14-15H2,1-11H3/b13-12+/t16-,17-,18-,19+/m1/s1
InChIKeyCISYAFJFZKLJJL-DRZBFNIPSA-N
MW444.76 g/mol
LogP5.41
Rot. Bonds4

About (2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one

(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one (PubChem CID 10599440) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is (2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID10599440
Molecular FormulaC22H44O5Si2
Molecular Weight444.76 g/mol
Exact Mass444.27
IUPAC Name(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
SMILESC[C@H]1OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C/[C@H]1O
InChIInChI=1S/C22H44O5Si2/c1-16-17(23)12-13-18(26-28(8,9)21(2,3)4)19(14-15-20(24)25-16)27-29(10,11)22(5,6)7/h12-13,16-19,23H,14-15H2,1-11H3/b13-12+/t16-,17-,18-,19+/m1/s1
InChIKeyCISYAFJFZKLJJL-DRZBFNIPSA-N
XLogP5.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one with MolForge

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Related Compounds

(2S,4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 11055691
[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
CID 10553817
(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599439
(2R,4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 16109686
(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid
CID 57326433
(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-7-hydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 134842208
ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate
CID 135010741
(4E,6R,7R)-6,7-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 135017379
[(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
CID 154709333
(5S)-5-[(E,1R,4S,5R)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyhex-2-enyl]oxolan-2-one
CID 154709337
(E,2S,3R,4R,5S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-8-methylnon-6-enoic acid
CID 11135683
[(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
CID 11801215

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one (CID 10599440) is (2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one is C[C@H]1OC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C/[C@H]1O.
What is the InChIKey of (2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
The InChIKey is CISYAFJFZKLJJL-DRZBFNIPSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-16-17(23)12-13-18(26-28(8,9)21(2,3)4)19(14-15-20(24)25-16)27-29(10,11)22(5,6)7/h12-13,16-19,23H,14-15H2,1-11H3/b13-12+/t16-,17-,18-,19+/m1/s1.
What are the key properties of (2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one?
(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one has a molecular weight of 444.76 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 10599440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).