(4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C15H21NO5 — CID 10063090

IUPAC(4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESC[C@H](N)[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C15H21NO5/c1-8(16)13-11(17)12(18)14-10(20-13)7-19-15(21-14)9-5-3-2-4-6-9/h2-6,8,10-15,17-18H,7,16H2,1H3/t8-,10+,11+,12+,13-,14+,15?/m0/s1
InChIKeyUIIWHZUUANFIKS-ZVFLDJMISA-N
MW295.34 g/mol
LogP-0.06
Rot. Bonds2

About (4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 10063090) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID10063090
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name(4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESC[C@H](N)[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C15H21NO5/c1-8(16)13-11(17)12(18)14-10(20-13)7-19-15(21-14)9-5-3-2-4-6-9/h2-6,8,10-15,17-18H,7,16H2,1H3/t8-,10+,11+,12+,13-,14+,15?/m0/s1
InChIKeyUIIWHZUUANFIKS-ZVFLDJMISA-N
XLogP-0.06
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Related Compounds

(2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 58060754
(2S,4aR,7R,8R,8aR)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11414442
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
(4aR,6S,7R,8R,8aR)-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102277949
(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
(3S,6R,7S)-4-methyl-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-6-ol
CID 126591222
(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
(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11168312
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 10063090) is (4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is C[C@H](N)[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O.
What is the InChIKey of (4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is UIIWHZUUANFIKS-ZVFLDJMISA-N. The full InChI is InChI=1S/C15H21NO5/c1-8(16)13-11(17)12(18)14-10(20-13)7-19-15(21-14)9-5-3-2-4-6-9/h2-6,8,10-15,17-18H,7,16H2,1H3/t8-,10+,11+,12+,13-,14+,15?/m0/s1.
What are the key properties of (4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 295.34 g/mol, XLogP of -0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aS)-6-[(1S)-1-aminoethyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 10063090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).