(3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one

C42H52O8Si — CID 134886617

IUPAC(3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one
SMILESCOCO[C@@H](CCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1O[C@@H](c2ccc(OC)cc2)[C@H](c2ccc(OC)cc2)OC1=O
InChIInChI=1S/C42H52O8Si/c1-30(50-51(42(2,3)4,35-16-10-8-11-17-35)36-18-12-9-13-19-36)15-14-20-37(47-29-44-5)40-41(43)49-39(32-23-27-34(46-7)28-24-32)38(48-40)31-21-25-33(45-6)26-22-31/h8-13,16-19,21-28,30,37-40H,14-15,20,29H2,1-7H3/t30-,37+,38+,39+,40+/m1/s1
InChIKeyMMJQZYYPHIJMRE-AQIDLCQRSA-N
MW712.96 g/mol
LogP7.55
Rot. Bonds16

About (3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one

(3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one (PubChem CID 134886617) has the molecular formula C42H52O8Si and a molecular weight of 712.96 g/mol. Its IUPAC name is (3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one
PubChem CID134886617
Molecular FormulaC42H52O8Si
Molecular Weight712.96 g/mol
Exact Mass712.34
IUPAC Name(3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one
SMILESCOCO[C@@H](CCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1O[C@@H](c2ccc(OC)cc2)[C@H](c2ccc(OC)cc2)OC1=O
InChIInChI=1S/C42H52O8Si/c1-30(50-51(42(2,3)4,35-16-10-8-11-17-35)36-18-12-9-13-19-36)15-14-20-37(47-29-44-5)40-41(43)49-39(32-23-27-34(46-7)28-24-32)38(48-40)31-21-25-33(45-6)26-22-31/h8-13,16-19,21-28,30,37-40H,14-15,20,29H2,1-7H3/t30-,37+,38+,39+,40+/m1/s1
InChIKeyMMJQZYYPHIJMRE-AQIDLCQRSA-N
XLogP7.55
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.96
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one?
The IUPAC name of (3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one (CID 134886617) is (3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one.
What is the SMILES notation for (3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one?
The canonical SMILES for (3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one is COCO[C@@H](CCC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1O[C@@H](c2ccc(OC)cc2)[C@H](c2ccc(OC)cc2)OC1=O.
What is the InChIKey of (3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one?
The InChIKey is MMJQZYYPHIJMRE-AQIDLCQRSA-N. The full InChI is InChI=1S/C42H52O8Si/c1-30(50-51(42(2,3)4,35-16-10-8-11-17-35)36-18-12-9-13-19-36)15-14-20-37(47-29-44-5)40-41(43)49-39(32-23-27-34(46-7)28-24-32)38(48-40)31-21-25-33(45-6)26-22-31/h8-13,16-19,21-28,30,37-40H,14-15,20,29H2,1-7H3/t30-,37+,38+,39+,40+/m1/s1.
What are the key properties of (3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one?
(3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one has a molecular weight of 712.96 g/mol, XLogP of 7.55, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-3-[(1S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)hexyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one is sourced from PubChem (CID 134886617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).