[(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

C53H55ClO7 — CID 68794050

IUPAC[(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
SMILESCCc1ccc(Cc2cc3c(cc2Cl)OC(C)(CO)C[C@]32O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C53H55ClO7/c1-3-38-24-26-39(27-25-38)28-44-29-45-47(30-46(44)54)60-52(2,37-55)36-53(45)51(59-34-43-22-14-7-15-23-43)50(58-33-42-20-12-6-13-21-42)49(57-32-41-18-10-5-11-19-41)48(61-53)35-56-31-40-16-8-4-9-17-40/h4-27,29-30,48-51,55H,3,28,31-37H2,1-2H3/t48-,49-,50+,51-,52?,53+/m1/s1
InChIKeyKTVDQSNDCINNLZ-UEQLDSFBSA-N
MW839.47 g/mol
LogP10.59
Rot. Bonds17

About [(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

[(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 (PubChem CID 68794050) has the molecular formula C53H55ClO7 and a molecular weight of 839.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68794050
Molecular FormulaC53H55ClO7
Molecular Weight839.47 g/mol
Exact Mass838.36
IUPAC Name[(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
SMILESCCc1ccc(Cc2cc3c(cc2Cl)OC(C)(CO)C[C@]32O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C53H55ClO7/c1-3-38-24-26-39(27-25-38)28-44-29-45-47(30-46(44)54)60-52(2,37-55)36-53(45)51(59-34-43-22-14-7-15-23-43)50(58-33-42-20-12-6-13-21-42)49(57-32-41-18-10-5-11-19-41)48(61-53)35-56-31-40-16-8-4-9-17-40/h4-27,29-30,48-51,55H,3,28,31-37H2,1-2H3/t48-,49-,50+,51-,52?,53+/m1/s1
InChIKeyKTVDQSNDCINNLZ-UEQLDSFBSA-N
XLogP10.59
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.47
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

(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
(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,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,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 68792803
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
(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
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 15756018
(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
(2S,3S,4R,5S,6R,8S)-8,9,9-trimethyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 122383294

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCc1ccc(Cc2cc3c(cc2Cl)OC(C)(CO)C[C@]32O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(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?
The InChIKey is KTVDQSNDCINNLZ-UEQLDSFBSA-N. The full InChI is InChI=1S/C53H55ClO7/c1-3-38-24-26-39(27-25-38)28-44-29-45-47(30-46(44)54)60-52(2,37-55)36-53(45)51(59-34-43-22-14-7-15-23-43)50(58-33-42-20-12-6-13-21-42)49(57-32-41-18-10-5-11-19-41)48(61-53)35-56-31-40-16-8-4-9-17-40/h4-27,29-30,48-51,55H,3,28,31-37H2,1-2H3/t48-,49-,50+,51-,52?,53+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 839.47 g/mol, XLogP of 10.59, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68794050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).