(4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C26H40N2O10 — CID 101177305

IUPAC(4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCC1OC[C@H]2O[C@@H](Nc3ccccc3N[C@@H]3O[C@@H]4COC(CCC)O[C@H]4[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C26H40N2O10/c1-3-7-17-33-11-15-23(37-17)19(29)21(31)25(35-15)27-13-9-5-6-10-14(13)28-26-22(32)20(30)24-16(36-26)12-34-18(38-24)8-4-2/h5-6,9-10,15-32H,3-4,7-8,11-12H2,1-2H3/t15-,16-,17?,18?,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyCEVVNUWDLLCANS-MXTGSOFASA-N
MW540.61 g/mol
LogP0.49
Rot. Bonds8

About (4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 101177305) has the molecular formula C26H40N2O10 and a molecular weight of 540.61 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID101177305
Molecular FormulaC26H40N2O10
Molecular Weight540.61 g/mol
Exact Mass540.27
IUPAC Name(4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCC1OC[C@H]2O[C@@H](Nc3ccccc3N[C@@H]3O[C@@H]4COC(CCC)O[C@H]4[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C26H40N2O10/c1-3-7-17-33-11-15-23(37-17)19(29)21(31)25(35-15)27-13-9-5-6-10-14(13)28-26-22(32)20(30)24-16(36-26)12-34-18(38-24)8-4-2/h5-6,9-10,15-32H,3-4,7-8,11-12H2,1-2H3/t15-,16-,17?,18?,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyCEVVNUWDLLCANS-MXTGSOFASA-N
XLogP0.49
TPSA160.36 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

Analyze (4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Launch Full Analysis

Related Compounds

(6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 135040662
(4aR,6S,7R,8R,8aS)-6-(1,8-naphthyridin-2-ylmethyl)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102050300
2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 553351
(3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 57404425
(2S,3R)-2-(2-undecyl-1,3-dioxolan-4-yl)oxolane-3,4-diol
CID 140821232
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-(4-methylphenoxy)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 46909940
6-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 73455690
(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
2-(methoxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620819
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-6-fluoro-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102064281
N-[(2S)-1-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]-1-oxopropan-2-yl]-2-hydroxybenzamide
CID 102308060
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 101177305) is (4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CCCC1OC[C@H]2O[C@@H](Nc3ccccc3N[C@@H]3O[C@@H]4COC(CCC)O[C@H]4[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is CEVVNUWDLLCANS-MXTGSOFASA-N. The full InChI is InChI=1S/C26H40N2O10/c1-3-7-17-33-11-15-23(37-17)19(29)21(31)25(35-15)27-13-9-5-6-10-14(13)28-26-22(32)20(30)24-16(36-26)12-34-18(38-24)8-4-2/h5-6,9-10,15-32H,3-4,7-8,11-12H2,1-2H3/t15-,16-,17?,18?,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1.
What are the key properties of (4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 540.61 g/mol, XLogP of 0.49, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8R,8aS)-6-[2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]amino]anilino]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 101177305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).