methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C22H46O7Si2 — CID 10624693

IUPACmethyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILES[2H]C(O)[C@@]([2H])(O[Si](C)(C)C(C)(C)C)[C@@]([2H])(O[Si](C)(C)C(C)(C)C)[C@@]1([2H])OC(C)(C)O[C@@]1([2H])C(=O)OC
InChIInChI=1S/C22H46O7Si2/c1-20(2,3)30(10,11)28-15(14-23)16(29-31(12,13)21(4,5)6)17-18(19(24)25-9)27-22(7,8)26-17/h15-18,23H,14H2,1-13H3/t15-,16-,17-,18-/m1/s1/i14D,15D,16D,17D,18D/t14?,15-,16-,17-,18-
InChIKeyMQFPQAKGIHCWLO-QYHRBRSKSA-N
MW483.81 g/mol
LogP4.45
Rot. Bonds8

About methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 10624693) has the molecular formula C22H46O7Si2 and a molecular weight of 483.81 g/mol. Its IUPAC name is methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID10624693
Molecular FormulaC22H46O7Si2
Molecular Weight483.81 g/mol
Exact Mass483.31
IUPAC Namemethyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILES[2H]C(O)[C@@]([2H])(O[Si](C)(C)C(C)(C)C)[C@@]([2H])(O[Si](C)(C)C(C)(C)C)[C@@]1([2H])OC(C)(C)O[C@@]1([2H])C(=O)OC
InChIInChI=1S/C22H46O7Si2/c1-20(2,3)30(10,11)28-15(14-23)16(29-31(12,13)21(4,5)6)17-18(19(24)25-9)27-22(7,8)26-17/h15-18,23H,14H2,1-13H3/t15-,16-,17-,18-/m1/s1/i14D,15D,16D,17D,18D/t14?,15-,16-,17-,18-
InChIKeyMQFPQAKGIHCWLO-QYHRBRSKSA-N
XLogP4.45
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.81
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

methyl (2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate
CID 14483582
(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
(3R,4S,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-one
CID 11490601
ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11615737
methyl (2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolane-2-carboxylate
CID 14483580
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
CID 14737948
(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-one
CID 15318716
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypentan-1-one
CID 21600674
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 23631762
ethyl (2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 24823367
3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 102368860

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 10624693) is methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate is [2H]C(O)[C@@]([2H])(O[Si](C)(C)C(C)(C)C)[C@@]([2H])(O[Si](C)(C)C(C)(C)C)[C@@]1([2H])OC(C)(C)O[C@@]1([2H])C(=O)OC.
What is the InChIKey of methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is MQFPQAKGIHCWLO-QYHRBRSKSA-N. The full InChI is InChI=1S/C22H46O7Si2/c1-20(2,3)30(10,11)28-15(14-23)16(29-31(12,13)21(4,5)6)17-18(19(24)25-9)27-22(7,8)26-17/h15-18,23H,14H2,1-13H3/t15-,16-,17-,18-/m1/s1/i14D,15D,16D,17D,18D/t14?,15-,16-,17-,18-.
What are the key properties of methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 483.81 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-hydroxypropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10624693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).