[[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate

C16H19NO6 — CID 131874801

IUPAC[[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate
SMILESCO[C@@H]1CC(=NOC(C)=O)[C@@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C16H19NO6/c1-10(18)23-17-12-8-14(19-2)21-13-9-20-16(22-15(12)13)11-6-4-3-5-7-11/h3-7,13-16H,8-9H2,1-2H3/t13-,14+,15+,16?/m1/s1
InChIKeyBGAFCJCUJAHMLP-WTPYQEHOSA-N
MW321.33 g/mol
LogP1.78
Rot. Bonds3

About [[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate

[[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate (PubChem CID 131874801) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is [[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate.

Molecular Properties

Compound Name[[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate
PubChem CID131874801
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name[[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate
SMILESCO[C@@H]1CC(=NOC(C)=O)[C@@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C16H19NO6/c1-10(18)23-17-12-8-14(19-2)21-13-9-20-16(22-15(12)13)11-6-4-3-5-7-11/h3-7,13-16H,8-9H2,1-2H3/t13-,14+,15+,16?/m1/s1
InChIKeyBGAFCJCUJAHMLP-WTPYQEHOSA-N
XLogP1.78
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate
CID 16758489
(NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine
CID 6036183
(2R,4aR,6S,7S,8R,8aR)-6-allyl-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 15954357
Benzyl 2,3,4,6-Tetra-O-acetyl-beta-D-Glucopyranoside
CID 2728829
Benzyl 2,3,4,6-tetra-O-acetyl-b-D-glucopyranoside
CID 3797448
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate
CID 9556104
6,7,8-Trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 302240
[(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 2825731
1,2,4,6-tetra-O-acetyl-3-O-benzyl-beta-D-glucopyranose
CID 11112949
(7-Acetyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 14033843
(6S,8aR)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71027550

Frequently Asked Questions

What is the IUPAC name of [[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate?
The IUPAC name of [[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate (CID 131874801) is [[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate.
What is the SMILES notation for [[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate?
The canonical SMILES for [[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate is CO[C@@H]1CC(=NOC(C)=O)[C@@H]2OC(c3ccccc3)OC[C@H]2O1.
What is the InChIKey of [[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate?
The InChIKey is BGAFCJCUJAHMLP-WTPYQEHOSA-N. The full InChI is InChI=1S/C16H19NO6/c1-10(18)23-17-12-8-14(19-2)21-13-9-20-16(22-15(12)13)11-6-4-3-5-7-11/h3-7,13-16H,8-9H2,1-2H3/t13-,14+,15+,16?/m1/s1.
What are the key properties of [[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate?
[[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate has a molecular weight of 321.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4aR,6S,8aS)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene]amino] acetate is sourced from PubChem (CID 131874801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).