(3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C51H51BrO7 — CID 86714018

IUPAC(3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCOc1ccc(Cc2cc(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3c(c2Br)CCC3)cc1
InChIInChI=1S/C51H51BrO7/c1-54-42-27-25-36(26-28-42)29-41-30-45(43-23-14-24-44(43)47(41)52)51(53)50(58-34-40-21-12-5-13-22-40)49(57-33-39-19-10-4-11-20-39)48(56-32-38-17-8-3-9-18-38)46(59-51)35-55-31-37-15-6-2-7-16-37/h2-13,15-22,25-28,30,46,48-50,53H,14,23-24,29,31-35H2,1H3/t46-,48-,49+,50-,51?/m1/s1
InChIKeyYYSKTUZACHBXQJ-LPDCFGRQSA-N
MW855.87 g/mol
LogP10.05
Rot. Bonds17

About (3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 86714018) has the molecular formula C51H51BrO7 and a molecular weight of 855.87 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID86714018
Molecular FormulaC51H51BrO7
Molecular Weight855.87 g/mol
Exact Mass854.28
IUPAC Name(3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCOc1ccc(Cc2cc(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3c(c2Br)CCC3)cc1
InChIInChI=1S/C51H51BrO7/c1-54-42-27-25-36(26-28-42)29-41-30-45(43-23-14-24-44(43)47(41)52)51(53)50(58-34-40-21-12-5-13-22-40)49(57-33-39-19-10-4-11-20-39)48(56-32-38-17-8-3-9-18-38)46(59-51)35-55-31-37-15-6-2-7-16-37/h2-13,15-22,25-28,30,46,48-50,53H,14,23-24,29,31-35H2,1H3/t46-,48-,49+,50-,51?/m1/s1
InChIKeyYYSKTUZACHBXQJ-LPDCFGRQSA-N
XLogP10.05
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.87
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol with MolForge

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Related Compounds

(3R,5R)-2-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 163980748
(3R,5R,6R)-2-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 143282407
[2-[(4-methoxyphenyl)methyl]phenyl]-[(2R,3R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 163468376
(3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 142728706
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
2-[3-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 77257789
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(1,3-thiazol-2-yl)oxan-2-ol
CID 134908225
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol
CID 101361198
(3S,3'R,4'S,5'R,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-1-ol
CID 59013481

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 86714018) is (3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is COc1ccc(Cc2cc(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3c(c2Br)CCC3)cc1.
What is the InChIKey of (3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is YYSKTUZACHBXQJ-LPDCFGRQSA-N. The full InChI is InChI=1S/C51H51BrO7/c1-54-42-27-25-36(26-28-42)29-41-30-45(43-23-14-24-44(43)47(41)52)51(53)50(58-34-40-21-12-5-13-22-40)49(57-33-39-19-10-4-11-20-39)48(56-32-38-17-8-3-9-18-38)46(59-51)35-55-31-37-15-6-2-7-16-37/h2-13,15-22,25-28,30,46,48-50,53H,14,23-24,29,31-35H2,1H3/t46-,48-,49+,50-,51?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 855.87 g/mol, XLogP of 10.05, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 86714018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).