(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]

C39H40O4S — CID 143617327

IUPAC(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]
SMILESCCc1ccc(Cc2c(C)sc3cc4c(cc23)[C@]2(C[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)O2)OC4)cc1
InChIInChI=1S/C39H40O4S/c1-3-28-14-16-29(17-15-28)18-35-27(2)44-38-19-32-25-42-39(37(32)21-36(35)38)22-33(41-24-31-12-8-5-9-13-31)20-34(43-39)26-40-23-30-10-6-4-7-11-30/h4-17,19,21,33-34H,3,18,20,22-26H2,1-2H3/t33-,34-,39+/m0/s1
InChIKeyPUURQKIMHPPLSF-XWCRKRNLSA-N
MW604.81 g/mol
LogP9.03
Rot. Bonds10

About (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]

(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] (PubChem CID 143617327) has the molecular formula C39H40O4S and a molecular weight of 604.81 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID143617327
Molecular FormulaC39H40O4S
Molecular Weight604.81 g/mol
Exact Mass604.26
IUPAC Name(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]
SMILESCCc1ccc(Cc2c(C)sc3cc4c(cc23)[C@]2(C[C@@H](OCc3ccccc3)C[C@@H](COCc3ccccc3)O2)OC4)cc1
InChIInChI=1S/C39H40O4S/c1-3-28-14-16-29(17-15-28)18-35-27(2)44-38-19-32-25-42-39(37(32)21-36(35)38)22-33(41-24-31-12-8-5-9-13-31)20-34(43-39)26-40-23-30-10-6-4-7-11-30/h4-17,19,21,33-34H,3,18,20,22-26H2,1-2H3/t33-,34-,39+/m0/s1
InChIKeyPUURQKIMHPPLSF-XWCRKRNLSA-N
XLogP9.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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] with MolForge

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Related Compounds

(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
(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
(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
2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-ol
CID 134485095
CID 163952756
CID 163952756
(4R,6S)-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71106611
(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 154551605
(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-(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
(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 (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is CCc1ccc(Cc2c(C)sc3cc4c(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]-2-methyl-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane]?
The InChIKey is PUURQKIMHPPLSF-XWCRKRNLSA-N. The full InChI is InChI=1S/C39H40O4S/c1-3-28-14-16-29(17-15-28)18-35-27(2)44-38-19-32-25-42-39(37(32)21-36(35)38)22-33(41-24-31-12-8-5-9-13-31)20-34(43-39)26-40-23-30-10-6-4-7-11-30/h4-17,19,21,33-34H,3,18,20,22-26H2,1-2H3/t33-,34-,39+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 604.81 g/mol, XLogP of 9.03, 10 rotatable bonds, 0 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]-2-methyl-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane] is sourced from PubChem (CID 143617327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).