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

C25H32N2O6 — CID 11712217

IUPACN-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1NC(=O)CCCN
InChIInChI=1S/C25H32N2O6/c1-29-25-21(27-20(28)13-8-14-26)23(30-15-17-9-4-2-5-10-17)22-19(32-25)16-31-24(33-22)18-11-6-3-7-12-18/h2-7,9-12,19,21-25H,8,13-16,26H2,1H3,(H,27,28)/t19-,21+,22-,23-,24?,25+/m1/s1
InChIKeyYUWWXTXSCCSEJN-BZDZWNBHSA-N
MW456.54 g/mol
LogP2.28
Rot. Bonds9

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

N-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide (PubChem CID 11712217) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide.

Molecular Properties

Compound NameN-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide
PubChem CID11712217
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC NameN-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1NC(=O)CCCN
InChIInChI=1S/C25H32N2O6/c1-29-25-21(27-20(28)13-8-14-26)23(30-15-17-9-4-2-5-10-17)22-19(32-25)16-31-24(33-22)18-11-6-3-7-12-18/h2-7,9-12,19,21-25H,8,13-16,26H2,1H3,(H,27,28)/t19-,21+,22-,23-,24?,25+/m1/s1
InChIKeyYUWWXTXSCCSEJN-BZDZWNBHSA-N
XLogP2.28
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
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
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate
CID 102239271
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
(4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 102278450
benzyl 3-[[(2S,4aR,6R,7S,8S,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 124761625
N-[(2S,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 94004997
2-[[(2S,4aR,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 124761616
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide?
The IUPAC name of N-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide (CID 11712217) is N-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide.
What is the SMILES notation for N-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide?
The canonical SMILES for N-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1NC(=O)CCCN.
What is the InChIKey of N-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide?
The InChIKey is YUWWXTXSCCSEJN-BZDZWNBHSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-29-25-21(27-20(28)13-8-14-26)23(30-15-17-9-4-2-5-10-17)22-19(32-25)16-31-24(33-22)18-11-6-3-7-12-18/h2-7,9-12,19,21-25H,8,13-16,26H2,1H3,(H,27,28)/t19-,21+,22-,23-,24?,25+/m1/s1.
What are the key properties of N-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide?
N-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide has a molecular weight of 456.54 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4-aminobutanamide is sourced from PubChem (CID 11712217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).