(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

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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Related Compounds

(2S,4aR,6R,7S,8R,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124762101
(2S,4aS,6R,7S,8S,8aR)-8-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 97042179
(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 44721508
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 122228524
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(6R,8aR)-6-methoxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59932091
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101203467
(4aR,6S,7R,8R,8aS)-7-amino-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11992234
(4aR,7R,8S,8aS)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 67156984

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).