(3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one

C39H80O11Si4 — CID 25259004

IUPAC(3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one
SMILESCC1(C)OC[C@H]([C@@H]2OC(=O)[C@H](O[C@@H]3O[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O)O1
InChIInChI=1S/C39H80O11Si4/c1-35(2,3)51(15,16)43-24-26(48-52(17,18)36(4,5)6)29-31(49-53(19,20)37(7,8)9)32(50-54(21,22)38(10,11)12)34(45-29)46-30-27(40)28(44-33(30)41)25-23-42-39(13,14)47-25/h25-32,34,40H,23-24H2,1-22H3/t25-,26-,27+,28+,29+,30-,31+,32-,34+/m1/s1
InChIKeyUJAOWNCAVRYBQR-VQSISGRMSA-N
MW837.40 g/mol
LogP8.73
Rot. Bonds13

About (3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one

(3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one (PubChem CID 25259004) has the molecular formula C39H80O11Si4 and a molecular weight of 837.40 g/mol. Its IUPAC name is (3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one
PubChem CID25259004
Molecular FormulaC39H80O11Si4
Molecular Weight837.40 g/mol
Exact Mass836.48
IUPAC Name(3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one
SMILESCC1(C)OC[C@H]([C@@H]2OC(=O)[C@H](O[C@@H]3O[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O)O1
InChIInChI=1S/C39H80O11Si4/c1-35(2,3)51(15,16)43-24-26(48-52(17,18)36(4,5)6)29-31(49-53(19,20)37(7,8)9)32(50-54(21,22)38(10,11)12)34(45-29)46-30-27(40)28(44-33(30)41)25-23-42-39(13,14)47-25/h25-32,34,40H,23-24H2,1-22H3/t25-,26-,27+,28+,29+,30-,31+,32-,34+/m1/s1
InChIKeyUJAOWNCAVRYBQR-VQSISGRMSA-N
XLogP8.73
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.40
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one with MolForge

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Related Compounds

(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 14103109
(3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-one
CID 11331126
(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 59875119
(3R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 71146583
(4S,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 45039607
(2R)-2-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
CID 56956840
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 11223436
(3R,4R)-3-amino-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 123629490
[(1R)-1-[(2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,6-dioxaspiro[4.4]nonan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethoxy]-tert-butyl-dimethylsilane
CID 11365927
[(4aR,6S,8R,8aR)-7-(difluoromethylidene)-6-methoxy-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
CID 102586258
(2S,3R,4R,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,5-trimethyloxane-3,4-diol
CID 10894453
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-one
CID 11044870

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one?
The IUPAC name of (3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one (CID 25259004) is (3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one?
The canonical SMILES for (3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one is CC1(C)OC[C@H]([C@@H]2OC(=O)[C@H](O[C@@H]3O[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O)O1.
What is the InChIKey of (3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one?
The InChIKey is UJAOWNCAVRYBQR-VQSISGRMSA-N. The full InChI is InChI=1S/C39H80O11Si4/c1-35(2,3)51(15,16)43-24-26(48-52(17,18)36(4,5)6)29-31(49-53(19,20)37(7,8)9)32(50-54(21,22)38(10,11)12)34(45-29)46-30-27(40)28(44-33(30)41)25-23-42-39(13,14)47-25/h25-32,34,40H,23-24H2,1-22H3/t25-,26-,27+,28+,29+,30-,31+,32-,34+/m1/s1.
What are the key properties of (3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one?
(3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one has a molecular weight of 837.40 g/mol, XLogP of 8.73, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-[(2S,3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolan-2-one is sourced from PubChem (CID 25259004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).