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(2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol

C15H21NO5 — CID 126591401

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol
SMILESCO[C@H]1OC2COC(c3ccccc3)OC[C@@H]2C(O)[C@@H]1N
InChIInChI=1S/C15H21NO5/c1-18-15-12(16)13(17)10-7-19-14(20-8-11(10)21-15)9-5-3-2-4-6-9/h2-6,10-15,17H,7-8,16H2,1H3/t10-,11?,12-,13?,14?,15-/m0/s1
InChIKeyHOYIYYDFMAGBSG-VXLSKKRHSA-N
MW295.33 g/mol
LogP0.41
Rot. Bonds2

About (2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol

(2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol (PubChem CID 126591401) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol.

Molecular Properties

Compound Name(2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol
PubChem CID126591401
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol
SMILESCO[C@H]1OC2COC(c3ccccc3)OC[C@@H]2C(O)[C@@H]1N
InChIInChI=1S/C15H21NO5/c1-18-15-12(16)13(17)10-7-19-14(20-8-11(10)21-15)9-5-3-2-4-6-9/h2-6,10-15,17H,7-8,16H2,1H3/t10-,11?,12-,13?,14?,15-/m0/s1
InChIKeyHOYIYYDFMAGBSG-VXLSKKRHSA-N
XLogP0.41
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol?
The IUPAC name of (2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol (CID 126591401) is (2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol.
What is the SMILES notation for (2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol?
The canonical SMILES for (2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol is CO[C@H]1OC2COC(c3ccccc3)OC[C@@H]2C(O)[C@@H]1N.
What is the InChIKey of (2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol?
The InChIKey is HOYIYYDFMAGBSG-VXLSKKRHSA-N. The full InChI is InChI=1S/C15H21NO5/c1-18-15-12(16)13(17)10-7-19-14(20-8-11(10)21-15)9-5-3-2-4-6-9/h2-6,10-15,17H,7-8,16H2,1H3/t10-,11?,12-,13?,14?,15-/m0/s1.
What are the key properties of (2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol?
(2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol has a molecular weight of 295.33 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR)-3-amino-2-methoxy-7-phenyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-ol is sourced from PubChem (CID 126591401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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