trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione

C30H56O6 — CID 46886715

IUPACtrans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione
SMILESCCCCCCCCC[C@]1(CO)CCCC(=O)O[C@](CO)(CCCCCCCCC)CCCC(=O)O1
InChIInChI=1S/C30H56O6/c1-3-5-7-9-11-13-15-21-29(25-31)23-17-19-28(34)36-30(26-32,24-18-20-27(33)35-29)22-16-14-12-10-8-6-4-2/h31-32H,3-26H2,1-2H3/t29-,30-/m1/s1
InChIKeyUFZKIWXDBQIEHC-LOYHVIPDSA-N
MW512.77 g/mol
LogP7.17
Rot. Bonds18

About trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione

trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione (PubChem CID 46886715) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione.

Molecular Properties

Compound Nametrans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione
PubChem CID46886715
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Nametrans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione
SMILESCCCCCCCCC[C@]1(CO)CCCC(=O)O[C@](CO)(CCCCCCCCC)CCCC(=O)O1
InChIInChI=1S/C30H56O6/c1-3-5-7-9-11-13-15-21-29(25-31)23-17-19-28(34)36-30(26-32,24-18-20-27(33)35-29)22-16-14-12-10-8-6-4-2/h31-32H,3-26H2,1-2H3/t29-,30-/m1/s1
InChIKeyUFZKIWXDBQIEHC-LOYHVIPDSA-N
XLogP7.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione?
The IUPAC name of trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione (CID 46886715) is trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione.
What is the SMILES notation for trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione?
The canonical SMILES for trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione is CCCCCCCCC[C@]1(CO)CCCC(=O)O[C@](CO)(CCCCCCCCC)CCCC(=O)O1.
What is the InChIKey of trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione?
The InChIKey is UFZKIWXDBQIEHC-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H56O6/c1-3-5-7-9-11-13-15-21-29(25-31)23-17-19-28(34)36-30(26-32,24-18-20-27(33)35-29)22-16-14-12-10-8-6-4-2/h31-32H,3-26H2,1-2H3/t29-,30-/m1/s1.
What are the key properties of trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione?
trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione has a molecular weight of 512.77 g/mol, XLogP of 7.17, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(6R,12R)-6,12-bis(hydroxymethyl)-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione is sourced from PubChem (CID 46886715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).