(2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C15H21NO5 — CID 11403683

IUPAC(2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESC[C@@H]1OC[C@H]2OC[C@@H](O)[C@@H](NOCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C15H21NO5/c1-10-18-9-13-15(21-10)14(12(17)8-19-13)16-20-7-11-5-3-2-4-6-11/h2-6,10,12-17H,7-9H2,1H3/t10-,12-,13-,14-,15-/m1/s1
InChIKeyHPSRUKXGAIGANG-DIAXPKBXSA-N
MW295.33 g/mol
LogP0.60
Rot. Bonds4

About (2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 11403683) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID11403683
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESC[C@@H]1OC[C@H]2OC[C@@H](O)[C@@H](NOCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C15H21NO5/c1-10-18-9-13-15(21-10)14(12(17)8-19-13)16-20-7-11-5-3-2-4-6-11/h2-6,10,12-17H,7-9H2,1H3/t10-,12-,13-,14-,15-/m1/s1
InChIKeyHPSRUKXGAIGANG-DIAXPKBXSA-N
XLogP0.60
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Related Compounds

(2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11256840
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(1R,2R,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxyamino)cyclopentan-1-ol
CID 10649774
(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647
(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol
CID 135013434
(8S,8aS)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 173382281
N-phenylmethoxyadamantan-2-amine
CID 15552592
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide
CID 101232084

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 11403683) is (2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is C[C@@H]1OC[C@H]2OC[C@@H](O)[C@@H](NOCc3ccccc3)[C@@H]2O1.
What is the InChIKey of (2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is HPSRUKXGAIGANG-DIAXPKBXSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10-18-9-13-15(21-10)14(12(17)8-19-13)16-20-7-11-5-3-2-4-6-11/h2-6,10,12-17H,7-9H2,1H3/t10-,12-,13-,14-,15-/m1/s1.
What are the key properties of (2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 295.33 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 11403683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).