N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide

C22H31NO7 — CID 10835957

IUPACN-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide
SMILESCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2CO2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C22H31NO7/c1-2-3-5-10-17(24)23-18-19(25)20-16(29-22(18)27-12-15-11-26-15)13-28-21(30-20)14-8-6-4-7-9-14/h4,6-9,15-16,18-22,25H,2-3,5,10-13H2,1H3,(H,23,24)/t15-,16-,18-,19-,20-,21-,22-/m1/s1
InChIKeyKQTAHVKVCINOQQ-IXSVTQTNSA-N
MW421.49 g/mol
LogP1.67
Rot. Bonds9

About N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide

N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide (PubChem CID 10835957) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide.

Molecular Properties

Compound NameN-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide
PubChem CID10835957
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC NameN-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide
SMILESCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2CO2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O
InChIInChI=1S/C22H31NO7/c1-2-3-5-10-17(24)23-18-19(25)20-16(29-22(18)27-12-15-11-26-15)13-28-21(30-20)14-8-6-4-7-9-14/h4,6-9,15-16,18-22,25H,2-3,5,10-13H2,1H3,(H,23,24)/t15-,16-,18-,19-,20-,21-,22-/m1/s1
InChIKeyKQTAHVKVCINOQQ-IXSVTQTNSA-N
XLogP1.67
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide with MolForge

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Related Compounds

N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 22802646
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]dodecanamide
CID 22802643
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 18595876
N-[(2S,4aS,6R,7R,8S,8aR)-6-hexadecoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 95371837
N-[(6S,8aS)-6-butoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 162774485
N-[(2R,4aR,6R,7R,8R,8aS)-6-[(E)-dec-2-enoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 57343290
N-[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101094970
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14560964
N-[(2S,4aR,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 24773076
N-[(2R,4aS,6R,7S,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51378101
(2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11782681
N-[(4aR,6R,7R,8R,8aS)-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101220295

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide?
The IUPAC name of N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide (CID 10835957) is N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide.
What is the SMILES notation for N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide?
The canonical SMILES for N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide is CCCCCC(=O)N[C@H]1[C@H](OC[C@H]2CO2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O.
What is the InChIKey of N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide?
The InChIKey is KQTAHVKVCINOQQ-IXSVTQTNSA-N. The full InChI is InChI=1S/C22H31NO7/c1-2-3-5-10-17(24)23-18-19(25)20-16(29-22(18)27-12-15-11-26-15)13-28-21(30-20)14-8-6-4-7-9-14/h4,6-9,15-16,18-22,25H,2-3,5,10-13H2,1H3,(H,23,24)/t15-,16-,18-,19-,20-,21-,22-/m1/s1.
What are the key properties of N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide?
N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide has a molecular weight of 421.49 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexanamide is sourced from PubChem (CID 10835957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).