(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one

C38H80O6Si4 — CID 11399973

IUPAC(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one
SMILESC[C@H](/C=C/C[C@H]1C(=O)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H80O6Si4/c1-28(29(2)42-46(17,18)36(6,7)8)24-23-25-30-32(43-47(19,20)37(9,10)11)33(44-48(21,22)38(12,13)14)31(41-34(30)39)26-27-40-45(15,16)35(3,4)5/h23-24,28-33H,25-27H2,1-22H3/b24-23+/t28-,29+,30-,31+,32-,33+/m1/s1
InChIKeyYRCSNIICIOGSMO-BVHWFIJFSA-N
MW745.40 g/mol
LogP11.71
Rot. Bonds14

About (3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one

(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one (PubChem CID 11399973) has the molecular formula C38H80O6Si4 and a molecular weight of 745.40 g/mol. Its IUPAC name is (3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one.

Molecular Properties

Compound Name(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one
PubChem CID11399973
Molecular FormulaC38H80O6Si4
Molecular Weight745.40 g/mol
Exact Mass744.50
IUPAC Name(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one
SMILESC[C@H](/C=C/C[C@H]1C(=O)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H80O6Si4/c1-28(29(2)42-46(17,18)36(6,7)8)24-23-25-30-32(43-47(19,20)37(9,10)11)33(44-48(21,22)38(12,13)14)31(41-34(30)39)26-27-40-45(15,16)35(3,4)5/h23-24,28-33H,25-27H2,1-22H3/b24-23+/t28-,29+,30-,31+,32-,33+/m1/s1
InChIKeyYRCSNIICIOGSMO-BVHWFIJFSA-N
XLogP11.71
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.40
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one with MolForge

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Related Compounds

(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-one
CID 71762485
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 59891820
(2S,5S)-2-tert-butyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxolan-4-one
CID 123213650
cis-(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 91867075
(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
(3S,4S)-4-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxetan-2-one
CID 10500503
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 162184369
2-[(2R,3R,5S,6S)-6-[(2R)-but-3-en-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]ethoxy-tert-butyl-dimethylsilane
CID 101451500
(4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxetan-2-one
CID 134892692
(4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(pyridin-2-ylmethyl)oxolan-2-one
CID 12065757
tert-butyl-[(Z,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-phenylhex-5-enoxy]-dimethylsilane
CID 177383661
methyl 4-[(2S,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxiran-2-yl]but-2-enoate
CID 91549267

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one?
The IUPAC name of (3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one (CID 11399973) is (3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one.
What is the SMILES notation for (3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one?
The canonical SMILES for (3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one is C[C@H](/C=C/C[C@H]1C(=O)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one?
The InChIKey is YRCSNIICIOGSMO-BVHWFIJFSA-N. The full InChI is InChI=1S/C38H80O6Si4/c1-28(29(2)42-46(17,18)36(6,7)8)24-23-25-30-32(43-47(19,20)37(9,10)11)33(44-48(21,22)38(12,13)14)31(41-34(30)39)26-27-40-45(15,16)35(3,4)5/h23-24,28-33H,25-27H2,1-22H3/b24-23+/t28-,29+,30-,31+,32-,33+/m1/s1.
What are the key properties of (3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one?
(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one has a molecular weight of 745.40 g/mol, XLogP of 11.71, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-one is sourced from PubChem (CID 11399973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).