(3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one

C52H74O6Si2 — CID 11672348

IUPAC(3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one
SMILESCOc1cc([C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2COC(=O)[C@@H]2[C@H](O[Si](C(C)C)(C(C)C)C(C)C)c2ccc(Cc3ccccc3)c(OC)c2)ccc1Cc1ccccc1
InChIInChI=1S/C52H74O6Si2/c1-34(2)59(35(3)4,36(5)6)57-50(44-27-25-42(47(31-44)54-13)29-40-21-17-15-18-22-40)46-33-56-52(53)49(46)51(58-60(37(7)8,38(9)10)39(11)12)45-28-26-43(48(32-45)55-14)30-41-23-19-16-20-24-41/h15-28,31-32,34-39,46,49-51H,29-30,33H2,1-14H3/t46-,49-,50+,51+/m0/s1
InChIKeyJSARFVKMTMMRLC-GODKVNQISA-N
MW851.33 g/mol
LogP13.84
Rot. Bonds20

About (3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one

(3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one (PubChem CID 11672348) has the molecular formula C52H74O6Si2 and a molecular weight of 851.33 g/mol. Its IUPAC name is (3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one
PubChem CID11672348
Molecular FormulaC52H74O6Si2
Molecular Weight851.33 g/mol
Exact Mass850.50
IUPAC Name(3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one
SMILESCOc1cc([C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2COC(=O)[C@@H]2[C@H](O[Si](C(C)C)(C(C)C)C(C)C)c2ccc(Cc3ccccc3)c(OC)c2)ccc1Cc1ccccc1
InChIInChI=1S/C52H74O6Si2/c1-34(2)59(35(3)4,36(5)6)57-50(44-27-25-42(47(31-44)54-13)29-40-21-17-15-18-22-40)46-33-56-52(53)49(46)51(58-60(37(7)8,38(9)10)39(11)12)45-28-26-43(48(32-45)55-14)30-41-23-19-16-20-24-41/h15-28,31-32,34-39,46,49-51H,29-30,33H2,1-14H3/t46-,49-,50+,51+/m0/s1
InChIKeyJSARFVKMTMMRLC-GODKVNQISA-N
XLogP13.84
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.33
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one
CID 11341964
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate
CID 177490164
4-benzyl-3-methoxyaniline
CID 22599955
(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 101250001
(3S,4R)-3,4-bis[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163025689
(4-benzyl-3-methoxyphenyl)-[(3R,4R)-4-[(4-benzyl-3-methoxyphenyl)methyl]oxolan-3-yl]methanone
CID 11641943
(2R)-1-(4-benzyl-2,5-dimethoxyphenyl)propan-2-amine
CID 69398998
(4S)-3-benzyl-4-propan-2-yloxolan-2-one
CID 58743247
(3S,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 10917283
(3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 122205764
[4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate
CID 23259399

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The IUPAC name of (3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one (CID 11672348) is (3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one.
What is the SMILES notation for (3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The canonical SMILES for (3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one is COc1cc([C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2COC(=O)[C@@H]2[C@H](O[Si](C(C)C)(C(C)C)C(C)C)c2ccc(Cc3ccccc3)c(OC)c2)ccc1Cc1ccccc1.
What is the InChIKey of (3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
The InChIKey is JSARFVKMTMMRLC-GODKVNQISA-N. The full InChI is InChI=1S/C52H74O6Si2/c1-34(2)59(35(3)4,36(5)6)57-50(44-27-25-42(47(31-44)54-13)29-40-21-17-15-18-22-40)46-33-56-52(53)49(46)51(58-60(37(7)8,38(9)10)39(11)12)45-28-26-43(48(32-45)55-14)30-41-23-19-16-20-24-41/h15-28,31-32,34-39,46,49-51H,29-30,33H2,1-14H3/t46-,49-,50+,51+/m0/s1.
What are the key properties of (3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one?
(3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one has a molecular weight of 851.33 g/mol, XLogP of 13.84, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-bis[(S)-(4-benzyl-3-methoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one is sourced from PubChem (CID 11672348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).