1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol

C19H23NO7S — CID 91070475

IUPAC1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1CCSC1OC2COC(c3ccccc3)OC2C(O)C1O
InChIInChI=1S/C19H23NO7S/c21-13-6-7-14(22)20(13)8-9-28-19-16(24)15(23)17-12(26-19)10-25-18(27-17)11-4-2-1-3-5-11/h1-7,12,15-19,21-24H,8-10H2
InChIKeyJPFTZCCALLMHFZ-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.19
Rot. Bonds5

About 1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol

1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol (PubChem CID 91070475) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol
PubChem CID91070475
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Name1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1CCSC1OC2COC(c3ccccc3)OC2C(O)C1O
InChIInChI=1S/C19H23NO7S/c21-13-6-7-14(22)20(13)8-9-28-19-16(24)15(23)17-12(26-19)10-25-18(27-17)11-4-2-1-3-5-11/h1-7,12,15-19,21-24H,8-10H2
InChIKeyJPFTZCCALLMHFZ-UHFFFAOYSA-N
XLogP1.19
TPSA113.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol with MolForge

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Related Compounds

(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
(6S,8S)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 118679945
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
(2R,4aR,6S,7R,8S,8aS)-7-amino-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 165343362
(6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58919175
(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
(3S,6R,7S)-4-methyl-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-6-ol
CID 126591222
(4aR,6R,7R,8R,8aS)-7-amino-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-olate
CID 59409574
(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
(4aR,6R,7S,8R,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101141629

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol?
The IUPAC name of 1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol (CID 91070475) is 1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol is Oc1ccc(O)n1CCSC1OC2COC(c3ccccc3)OC2C(O)C1O.
What is the InChIKey of 1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol?
The InChIKey is JPFTZCCALLMHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7S/c21-13-6-7-14(22)20(13)8-9-28-19-16(24)15(23)17-12(26-19)10-25-18(27-17)11-4-2-1-3-5-11/h1-7,12,15-19,21-24H,8-10H2.
What are the key properties of 1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol?
1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol has a molecular weight of 409.46 g/mol, XLogP of 1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)sulfanyl]ethyl]pyrrole-2,5-diol is sourced from PubChem (CID 91070475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).