(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

C51H51ClO6 — CID 59013481

IUPAC(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
SMILESCCc1ccc(Cc2cc3c(cc2Cl)C(O)C[C@]32O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C51H51ClO6/c1-2-36-23-25-37(26-24-36)27-42-28-44-43(29-45(42)52)46(53)30-51(44)50(57-34-41-21-13-6-14-22-41)49(56-33-40-19-11-5-12-20-40)48(55-32-39-17-9-4-10-18-39)47(58-51)35-54-31-38-15-7-3-8-16-38/h3-26,28-29,46-50,53H,2,27,30-35H2,1H3/t46?,47-,48-,49+,50-,51+/m1/s1
InChIKeyOYSFNIRHSDPYTO-QYMZDAIXSA-N
MW795.42 g/mol
LogP10.50
Rot. Bonds16

About (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

(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 (PubChem CID 59013481) has the molecular formula C51H51ClO6 and a molecular weight of 795.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59013481
Molecular FormulaC51H51ClO6
Molecular Weight795.42 g/mol
Exact Mass794.34
IUPAC Name(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
SMILESCCc1ccc(Cc2cc3c(cc2Cl)C(O)C[C@]32O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C51H51ClO6/c1-2-36-23-25-37(26-24-36)27-42-28-44-43(29-45(42)52)46(53)30-51(44)50(57-34-41-21-13-6-14-22-41)49(56-33-40-19-11-5-12-20-40)48(55-32-39-17-9-4-10-18-39)47(58-51)35-54-31-38-15-7-3-8-16-38/h3-26,28-29,46-50,53H,2,27,30-35H2,1H3/t46?,47-,48-,49+,50-,51+/m1/s1
InChIKeyOYSFNIRHSDPYTO-QYMZDAIXSA-N
XLogP10.50
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.42
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

[(3'R,4S,4'S,5'R,6'R)-7-chloro-6-[(4-ethylphenyl)methyl]-2-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[3H-chromene-4,2'-oxane]-2-yl]methanol
CID 68794050
(3'R,4S,4'S,5'R,6'R)-6-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[2,3-dihydrochromene-4,2'-oxane]
CID 86621845
[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]-dideuteriomethanol
CID 59235342
1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol
CID 59557722
(3'R,4'S,5S,5'R,6'R)-3-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane]
CID 59488803
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone
CID 59488796
(3'R,4S,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-7-chloro-6-[(4-ethylphenyl)methyl]-2,2-dimethylspiro[3H-chromene-4,2'-oxane]
CID 70855589
(3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane]-3',4',5'-triol;(3'R,4'S,5S,5'R,6'R)-3-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane];1,2,3,4,5-pentamethylbenzene;trichloroborane
CID 158993075
(2R,3'R,4R,4'S,5'R,6'R)-2-phenyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[2,3-dihydro-1H-quinoline-4,2'-oxane]
CID 102166276
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethynylphenyl)methyl]-6-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 87227148

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc(Cc2cc3c(cc2Cl)C(O)C[C@]32O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is OYSFNIRHSDPYTO-QYMZDAIXSA-N. The full InChI is InChI=1S/C51H51ClO6/c1-2-36-23-25-37(26-24-36)27-42-28-44-43(29-45(42)52)46(53)30-51(44)50(57-34-41-21-13-6-14-22-41)49(56-33-40-19-11-5-12-20-40)48(55-32-39-17-9-4-10-18-39)47(58-51)35-54-31-38-15-7-3-8-16-38/h3-26,28-29,46-50,53H,2,27,30-35H2,1H3/t46?,47-,48-,49+,50-,51+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 795.42 g/mol, XLogP of 10.50, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59013481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).