2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione

C6H12N2O8P2 — CID 163691066

IUPAC2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione
SMILESO=C1CNCP(=O)(O)OP(=O)(O)CNCC(=O)O1
InChIInChI=1S/C6H12N2O8P2/c9-5-1-7-3-17(11,12)16-18(13,14)4-8-2-6(10)15-5/h7-8H,1-4H2,(H,11,12)(H,13,14)
InChIKeyJSZOKQNUHFHKLA-UHFFFAOYSA-N
MW302.12 g/mol
LogP-1.45
Rot. Bonds

About 2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione

2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione (PubChem CID 163691066) has the molecular formula C6H12N2O8P2 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione.

Molecular Properties

Compound Name2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione
PubChem CID163691066
Molecular FormulaC6H12N2O8P2
Molecular Weight302.12 g/mol
Exact Mass302.01
IUPAC Name2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione
SMILESO=C1CNCP(=O)(O)OP(=O)(O)CNCC(=O)O1
InChIInChI=1S/C6H12N2O8P2/c9-5-1-7-3-17(11,12)16-18(13,14)4-8-2-6(10)15-5/h7-8H,1-4H2,(H,11,12)(H,13,14)
InChIKeyJSZOKQNUHFHKLA-UHFFFAOYSA-N
XLogP-1.45
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

carbamic acid;oxolane-2,5-dione
CID 174883568
2-hydroxy-2-oxo-1,3,2lambda5-oxazaphospholidin-5-one
CID 10678295
1,3-oxazolidin-5-one;sulfane
CID 159369202
oxolane-2,5-dione;zinc
CID 159620051
2-hydroxy-1,3,5,2λ5-dioxazaphosphinane 2-oxide
CID 18697532
3-hydroxy-1,5,8,11-tetraza-3λ5-phosphacyclotridecane 3-oxide
CID 20614905
methanol;oxane-2,6-dione
CID 175106856
(2,6-13C2)oxane-2,6-dione
CID 45039353
ethene;oxolane-2,5-dione
CID 88750918
oxacyclododecane-2,12-dione
CID 14785770
oxane-2,6-dione;hydrofluoride
CID 158320792
but-2-enedioic acid;oxolane-2,5-dione
CID 160630986

Frequently Asked Questions

What is the IUPAC name of 2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione?
The IUPAC name of 2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione (CID 163691066) is 2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione.
What is the SMILES notation for 2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione?
The canonical SMILES for 2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione is O=C1CNCP(=O)(O)OP(=O)(O)CNCC(=O)O1.
What is the InChIKey of 2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione?
The InChIKey is JSZOKQNUHFHKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O8P2/c9-5-1-7-3-17(11,12)16-18(13,14)4-8-2-6(10)15-5/h7-8H,1-4H2,(H,11,12)(H,13,14).
What are the key properties of 2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione?
2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione has a molecular weight of 302.12 g/mol, XLogP of -1.45, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-dihydroxy-2,12-dioxo-1,7-dioxa-4,10-diaza-2λ5,12λ5-diphosphacyclododecane-6,8-dione is sourced from PubChem (CID 163691066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).