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

C18H27NO5 — CID 11782681

IUPAC(2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCCCCN[C@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1O
InChIInChI=1S/C18H27NO5/c1-3-4-10-19-14-15(20)16-13(23-18(14)21-2)11-22-17(24-16)12-8-6-5-7-9-12/h5-9,13-20H,3-4,10-11H2,1-2H3/t13-,14-,15+,16-,17-,18+/m1/s1
InChIKeyCORDJOKFQLLPKE-PNVOZDDCSA-N
MW337.42 g/mol
LogP1.59
Rot. Bonds6

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

(2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 11782681) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID11782681
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name(2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCCCCN[C@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1O
InChIInChI=1S/C18H27NO5/c1-3-4-10-19-14-15(20)16-13(23-18(14)21-2)11-22-17(24-16)12-8-6-5-7-9-12/h5-9,13-20H,3-4,10-11H2,1-2H3/t13-,14-,15+,16-,17-,18+/m1/s1
InChIKeyCORDJOKFQLLPKE-PNVOZDDCSA-N
XLogP1.59
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(2R,4aR,6S,7S,8R,8aS)-6-methoxy-7-[3-(2-methyl-1,3-dioxolan-2-yl)propylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11395734
(4aR,6S,7S,8S,8aS)-8-(3-aminopropylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11588107
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
(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
(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
N-[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 124918908
N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 39355615
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-8-(methylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 14967172

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 11782681) is (2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CCCCN[C@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1O.
What is the InChIKey of (2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is CORDJOKFQLLPKE-PNVOZDDCSA-N. The full InChI is InChI=1S/C18H27NO5/c1-3-4-10-19-14-15(20)16-13(23-18(14)21-2)11-22-17(24-16)12-8-6-5-7-9-12/h5-9,13-20H,3-4,10-11H2,1-2H3/t13-,14-,15+,16-,17-,18+/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 337.42 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8S,8aS)-7-(butylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 11782681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).