(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

C28H32INO6 — CID 11961729

IUPAC(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
SMILESN#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@@H](OC3CCCCC3)[C@@H](OCc3ccccc3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C28H32INO6/c29-22-14-8-7-11-20(22)15-28(18-30)33-17-23-25(36-28)24(31)26(32-16-19-9-3-1-4-10-19)27(35-23)34-21-12-5-2-6-13-21/h1,3-4,7-11,14,21,23-27,31H,2,5-6,12-13,15-17H2/t23-,24+,25-,26+,27-,28+/m1/s1
InChIKeyWGTILZFUWPVYQT-JABWBWSPSA-N
MW605.47 g/mol
LogP4.49
Rot. Bonds7

About (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

(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 (PubChem CID 11961729) has the molecular formula C28H32INO6 and a molecular weight of 605.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11961729
Molecular FormulaC28H32INO6
Molecular Weight605.47 g/mol
Exact Mass605.13
IUPAC Name(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
SMILESN#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@@H](OC3CCCCC3)[C@@H](OCc3ccccc3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C28H32INO6/c29-22-14-8-7-11-20(22)15-28(18-30)33-17-23-25(36-28)24(31)26(32-16-19-9-3-1-4-10-19)27(35-23)34-21-12-5-2-6-13-21/h1,3-4,7-11,14,21,23-27,31H,2,5-6,12-13,15-17H2/t23-,24+,25-,26+,27-,28+/m1/s1
InChIKeyWGTILZFUWPVYQT-JABWBWSPSA-N
XLogP4.49
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@@H](OC3CCCCC3)[C@@H](OCc3ccccc3)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is WGTILZFUWPVYQT-JABWBWSPSA-N. The full InChI is InChI=1S/C28H32INO6/c29-22-14-8-7-11-20(22)15-28(18-30)33-17-23-25(36-28)24(31)26(32-16-19-9-3-1-4-10-19)27(35-23)34-21-12-5-2-6-13-21/h1,3-4,7-11,14,21,23-27,31H,2,5-6,12-13,15-17H2/t23-,24+,25-,26+,27-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 605.47 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11961729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).