(2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile

C39H34INO5S — CID 11961728

IUPAC(2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
SMILESN#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@H](Sc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCc3ccc4ccccc4c3)[C@@H]2O1
InChIInChI=1S/C39H34INO5S/c40-33-18-10-9-15-31(33)22-39(26-41)44-25-34-35(46-39)36(42-24-28-19-20-29-13-7-8-14-30(29)21-28)37(43-23-27-11-3-1-4-12-27)38(45-34)47-32-16-5-2-6-17-32/h1-21,34-38H,22-25H2/t34-,35-,36+,37+,38-,39+/m1/s1
InChIKeyMCWNGCTZUSKRKY-GACMIMLXSA-N
MW755.67 g/mol
LogP8.31
Rot. Bonds10

About (2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile

(2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile (PubChem CID 11961728) has the molecular formula C39H34INO5S and a molecular weight of 755.67 g/mol. Its IUPAC name is (2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
PubChem CID11961728
Molecular FormulaC39H34INO5S
Molecular Weight755.67 g/mol
Exact Mass755.12
IUPAC Name(2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
SMILESN#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@H](Sc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCc3ccc4ccccc4c3)[C@@H]2O1
InChIInChI=1S/C39H34INO5S/c40-33-18-10-9-15-31(33)22-39(26-41)44-25-34-35(46-39)36(42-24-28-19-20-29-13-7-8-14-30(29)21-28)37(43-23-27-11-3-1-4-12-27)38(45-34)47-32-16-5-2-6-17-32/h1-21,34-38H,22-25H2/t34-,35-,36+,37+,38-,39+/m1/s1
InChIKeyMCWNGCTZUSKRKY-GACMIMLXSA-N
XLogP8.31
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.67
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile with MolForge

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Related Compounds

(2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
CID 11961774
(2S,4aR,6R,7S,8S,8aS)-8-azido-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
CID 16742319
(2R,4aR,6R,7S,8S,8aR)-8-(naphthalen-2-ylmethoxy)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71623608
(2S,4aR,6R,7S,8R,8aS)-8-azido-7-hydroxy-2-[(2-iodophenyl)methyl]-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
CID 16742246
(2S,4aR,6R,7S,8S,8aS)-6-cyclohexyloxy-8-hydroxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
CID 11961729
(4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
CID 102507644
[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 25194068
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol
CID 11961727
(2S,3R,4R,5S,6S)-2-methyl-4-naphthalen-2-yloxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxane
CID 101470570
(4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
CID 102520782
2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol
CID 102338745
(3S,4S,5R,6R)-2-naphthalen-2-ylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10963493

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?
The IUPAC name of (2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile (CID 11961728) is (2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile.
What is the SMILES notation for (2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?
The canonical SMILES for (2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile is N#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@H](Sc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCc3ccc4ccccc4c3)[C@@H]2O1.
What is the InChIKey of (2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?
The InChIKey is MCWNGCTZUSKRKY-GACMIMLXSA-N. The full InChI is InChI=1S/C39H34INO5S/c40-33-18-10-9-15-31(33)22-39(26-41)44-25-34-35(46-39)36(42-24-28-19-20-29-13-7-8-14-30(29)21-28)37(43-23-27-11-3-1-4-12-27)38(45-34)47-32-16-5-2-6-17-32/h1-21,34-38H,22-25H2/t34-,35-,36+,37+,38-,39+/m1/s1.
What are the key properties of (2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?
(2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile has a molecular weight of 755.67 g/mol, XLogP of 8.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile is sourced from PubChem (CID 11961728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).