[(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol

C46H44O7 — CID 59488790

IUPAC[(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol
SMILESOCc1cccc2c3c(ccc12)[C@]1(OC3)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C46H44O7/c47-26-37-22-13-23-39-38(37)24-25-41-40(39)31-52-46(41)45(51-30-36-20-11-4-12-21-36)44(50-29-35-18-9-3-10-19-35)43(49-28-34-16-7-2-8-17-34)42(53-46)32-48-27-33-14-5-1-6-15-33/h1-25,42-45,47H,26-32H2/t42-,43-,44+,45-,46+/m1/s1
InChIKeyXXVNCGORIMSDBW-PSKPMRIASA-N
MW708.85 g/mol
LogP8.39
Rot. Bonds14

About [(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol

[(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol (PubChem CID 59488790) has the molecular formula C46H44O7 and a molecular weight of 708.85 g/mol. Its IUPAC name is [(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol.

Molecular Properties

Compound Name[(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol
PubChem CID59488790
Molecular FormulaC46H44O7
Molecular Weight708.85 g/mol
Exact Mass708.31
IUPAC Name[(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol
SMILESOCc1cccc2c3c(ccc12)[C@]1(OC3)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C46H44O7/c47-26-37-22-13-23-39-38(37)24-25-41-40(39)31-52-46(41)45(51-30-36-20-11-4-12-21-36)44(50-29-35-18-9-3-10-19-35)43(49-28-34-16-7-2-8-17-34)42(53-46)32-48-27-33-14-5-1-6-15-33/h1-25,42-45,47H,26-32H2/t42-,43-,44+,45-,46+/m1/s1
InChIKeyXXVNCGORIMSDBW-PSKPMRIASA-N
XLogP8.39
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol with MolForge

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Related Compounds

[(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-5-yl]methanol
CID 68510908
[(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol
CID 59278965
(3R,4S,5R,6R)-2-[1,5-bis(phosphanyloxymethyl)naphthalen-2-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 59488835
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
CID 101140893
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,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
(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
(1S,2R,3R,5S,8S,9S,10R,11S)-1,2,9,10-tetrakis(phenylmethoxy)-3,11-bis(phenylmethoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
CID 102255376
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 15756018
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]
CID 59279091

Frequently Asked Questions

What is the IUPAC name of [(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol?
The IUPAC name of [(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol (CID 59488790) is [(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol.
What is the SMILES notation for [(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol?
The canonical SMILES for [(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol is OCc1cccc2c3c(ccc12)[C@]1(OC3)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol?
The InChIKey is XXVNCGORIMSDBW-PSKPMRIASA-N. The full InChI is InChI=1S/C46H44O7/c47-26-37-22-13-23-39-38(37)24-25-41-40(39)31-52-46(41)45(51-30-36-20-11-4-12-21-36)44(50-29-35-18-9-3-10-19-35)43(49-28-34-16-7-2-8-17-34)42(53-46)32-48-27-33-14-5-1-6-15-33/h1-25,42-45,47H,26-32H2/t42-,43-,44+,45-,46+/m1/s1.
What are the key properties of [(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol?
[(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol has a molecular weight of 708.85 g/mol, XLogP of 8.39, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol is sourced from PubChem (CID 59488790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).