(4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane]

C37H38N2O4 — CID 163574631

IUPAC(4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane]
SMILESCCc1ccc(Cc2[nH]nc3cc4c(cc23)[C@]2(C[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)O2)OC4)cc1
InChIInChI=1S/C37H38N2O4/c1-2-26-13-15-27(16-14-26)17-35-33-20-34-30(18-36(33)39-38-35)24-42-37(34)21-31(41-23-29-11-7-4-8-12-29)19-32(43-37)25-40-22-28-9-5-3-6-10-28/h3-16,18,20,31-32H,2,17,19,21-25H2,1H3,(H,38,39)/t31-,32-,37+/m0/s1
InChIKeyGCJOJSFBDKOVIM-OGLWZABDSA-N
MW574.72 g/mol
LogP7.38
Rot. Bonds10

About (4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane]

(4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane] (PubChem CID 163574631) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is (4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane].

Molecular Properties

Compound Name(4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane]
PubChem CID163574631
Molecular FormulaC37H38N2O4
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Name(4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane]
SMILESCCc1ccc(Cc2[nH]nc3cc4c(cc23)[C@]2(C[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)O2)OC4)cc1
InChIInChI=1S/C37H38N2O4/c1-2-26-13-15-27(16-14-26)17-35-33-20-34-30(18-36(33)39-38-35)24-42-37(34)21-31(41-23-29-11-7-4-8-12-29)19-32(43-37)25-40-22-28-9-5-3-6-10-28/h3-16,18,20,31-32H,2,17,19,21-25H2,1H3,(H,38,39)/t31-,32-,37+/m0/s1
InChIKeyGCJOJSFBDKOVIM-OGLWZABDSA-N
XLogP7.38
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane] with MolForge

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Related Compounds

(4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-2-methyl-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane]
CID 143617327
(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
2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
CID 134485095
(4R,6S)-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71106611
(1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol
CID 67460491
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
(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
(6S)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
CID 146358765
(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 154551605
(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
(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
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663

Frequently Asked Questions

What is the IUPAC name of (4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane]?
The IUPAC name of (4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane] (CID 163574631) is (4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane].
What is the SMILES notation for (4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane]?
The canonical SMILES for (4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane] is CCc1ccc(Cc2[nH]nc3cc4c(cc23)[C@]2(C[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)O2)OC4)cc1.
What is the InChIKey of (4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane]?
The InChIKey is GCJOJSFBDKOVIM-OGLWZABDSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-2-26-13-15-27(16-14-26)17-35-33-20-34-30(18-36(33)39-38-35)24-42-37(34)21-31(41-23-29-11-7-4-8-12-29)19-32(43-37)25-40-22-28-9-5-3-6-10-28/h3-16,18,20,31-32H,2,17,19,21-25H2,1H3,(H,38,39)/t31-,32-,37+/m0/s1.
What are the key properties of (4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane]?
(4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane] has a molecular weight of 574.72 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[2,7-dihydrofuro[3,4-f]indazole-5,2'-oxane] is sourced from PubChem (CID 163574631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).