6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione

C10H13NO7 — CID 140994795

IUPAC6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione
SMILESNC12CC(CO)C=C1OC(=O)C(O)C(O)C(=O)O2
InChIInChI=1S/C10H13NO7/c11-10-2-4(3-12)1-5(10)17-8(15)6(13)7(14)9(16)18-10/h1,4,6-7,12-14H,2-3,11H2
InChIKeyDRSOGBDQUMWZGW-UHFFFAOYSA-N
MW259.21 g/mol
LogP-2.64
Rot. Bonds1

About 6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione

6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione (PubChem CID 140994795) has the molecular formula C10H13NO7 and a molecular weight of 259.21 g/mol. Its IUPAC name is 6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione.

Molecular Properties

Compound Name6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione
PubChem CID140994795
Molecular FormulaC10H13NO7
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione
SMILESNC12CC(CO)C=C1OC(=O)C(O)C(O)C(=O)O2
InChIInChI=1S/C10H13NO7/c11-10-2-4(3-12)1-5(10)17-8(15)6(13)7(14)9(16)18-10/h1,4,6-7,12-14H,2-3,11H2
InChIKeyDRSOGBDQUMWZGW-UHFFFAOYSA-N
XLogP-2.64
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 5-2.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione?
The IUPAC name of 6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione (CID 140994795) is 6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione.
What is the SMILES notation for 6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione?
The canonical SMILES for 6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione is NC12CC(CO)C=C1OC(=O)C(O)C(O)C(=O)O2.
What is the InChIKey of 6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione?
The InChIKey is DRSOGBDQUMWZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO7/c11-10-2-4(3-12)1-5(10)17-8(15)6(13)7(14)9(16)18-10/h1,4,6-7,12-14H,2-3,11H2.
What are the key properties of 6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione?
6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione has a molecular weight of 259.21 g/mol, XLogP of -2.64, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-amino-3,4-dihydroxy-8-(hydroxymethyl)-3,4,7,8-tetrahydrocyclopenta[b][1,4]dioxocine-2,5-dione is sourced from PubChem (CID 140994795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).