(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one

C40H72O7Si2 — CID 52920664

IUPAC(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
SMILESCOc1ccc(CO[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@H]2CC[C@@](C)([C@H]3CC[C@@](C)([C@@H](C)O[Si](C)(C)C(C)(C)C)O3)O2)cc1
InChIInChI=1S/C40H72O7Si2/c1-28(26-44-48(13,14)37(4,5)6)36(43-27-31-17-19-32(42-12)20-18-31)29(2)34(41)25-33-21-23-40(11,45-33)35-22-24-39(10,46-35)30(3)47-49(15,16)38(7,8)9/h17-20,28-30,33,35-36H,21-27H2,1-16H3/t28-,29+,30-,33-,35-,36-,39+,40+/m1/s1
InChIKeyBRTQMQZXHZBMBB-XHZBDTQYSA-N
MW721.18 g/mol
LogP10.12
Rot. Bonds16

About (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one

(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one (PubChem CID 52920664) has the molecular formula C40H72O7Si2 and a molecular weight of 721.18 g/mol. Its IUPAC name is (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
PubChem CID52920664
Molecular FormulaC40H72O7Si2
Molecular Weight721.18 g/mol
Exact Mass720.48
IUPAC Name(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
SMILESCOc1ccc(CO[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@H]2CC[C@@](C)([C@H]3CC[C@@](C)([C@@H](C)O[Si](C)(C)C(C)(C)C)O3)O2)cc1
InChIInChI=1S/C40H72O7Si2/c1-28(26-44-48(13,14)37(4,5)6)36(43-27-31-17-19-32(42-12)20-18-31)29(2)34(41)25-33-21-23-40(11,45-33)35-22-24-39(10,46-35)30(3)47-49(15,16)38(7,8)9/h17-20,28-30,33,35-36H,21-27H2,1-16H3/t28-,29+,30-,33-,35-,36-,39+,40+/m1/s1
InChIKeyBRTQMQZXHZBMBB-XHZBDTQYSA-N
XLogP10.12
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.18
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one?
The IUPAC name of (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one (CID 52920664) is (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one.
What is the SMILES notation for (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one?
The canonical SMILES for (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one is COc1ccc(CO[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@H]2CC[C@@](C)([C@H]3CC[C@@](C)([C@@H](C)O[Si](C)(C)C(C)(C)C)O3)O2)cc1.
What is the InChIKey of (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one?
The InChIKey is BRTQMQZXHZBMBB-XHZBDTQYSA-N. The full InChI is InChI=1S/C40H72O7Si2/c1-28(26-44-48(13,14)37(4,5)6)36(43-27-31-17-19-32(42-12)20-18-31)29(2)34(41)25-33-21-23-40(11,45-33)35-22-24-39(10,46-35)30(3)47-49(15,16)38(7,8)9/h17-20,28-30,33,35-36H,21-27H2,1-16H3/t28-,29+,30-,33-,35-,36-,39+,40+/m1/s1.
What are the key properties of (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one?
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one has a molecular weight of 721.18 g/mol, XLogP of 10.12, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one is sourced from PubChem (CID 52920664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).