(3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione

C32H60O6 — CID 46211780

IUPAC(3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione
SMILESCCCCCCCCC[C@@]1(CO)CC[C@@H](C)C(=O)O[C@@](CO)(CCCCCCCCC)CC[C@@H](C)C(=O)O1
InChIInChI=1S/C32H60O6/c1-5-7-9-11-13-15-17-21-31(25-33)23-19-27(3)30(36)38-32(26-34,24-20-28(4)29(35)37-31)22-18-16-14-12-10-8-6-2/h27-28,33-34H,5-26H2,1-4H3/t27-,28-,31+,32+/m1/s1
InChIKeyYUKFGKYWDWLMAR-CKROWEISSA-N
MW540.83 g/mol
LogP7.66
Rot. Bonds18

About (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione

(3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione (PubChem CID 46211780) has the molecular formula C32H60O6 and a molecular weight of 540.83 g/mol. Its IUPAC name is (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione.

Molecular Properties

Compound Name(3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione
PubChem CID46211780
Molecular FormulaC32H60O6
Molecular Weight540.83 g/mol
Exact Mass540.44
IUPAC Name(3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione
SMILESCCCCCCCCC[C@@]1(CO)CC[C@@H](C)C(=O)O[C@@](CO)(CCCCCCCCC)CC[C@@H](C)C(=O)O1
InChIInChI=1S/C32H60O6/c1-5-7-9-11-13-15-17-21-31(25-33)23-19-27(3)30(36)38-32(26-34,24-20-28(4)29(35)37-31)22-18-16-14-12-10-8-6-2/h27-28,33-34H,5-26H2,1-4H3/t27-,28-,31+,32+/m1/s1
InChIKeyYUKFGKYWDWLMAR-CKROWEISSA-N
XLogP7.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 57.66
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 (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione?
The IUPAC name of (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione (CID 46211780) is (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione.
What is the SMILES notation for (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione?
The canonical SMILES for (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione is CCCCCCCCC[C@@]1(CO)CC[C@@H](C)C(=O)O[C@@](CO)(CCCCCCCCC)CC[C@@H](C)C(=O)O1.
What is the InChIKey of (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione?
The InChIKey is YUKFGKYWDWLMAR-CKROWEISSA-N. The full InChI is InChI=1S/C32H60O6/c1-5-7-9-11-13-15-17-21-31(25-33)23-19-27(3)30(36)38-32(26-34,24-20-28(4)29(35)37-31)22-18-16-14-12-10-8-6-2/h27-28,33-34H,5-26H2,1-4H3/t27-,28-,31+,32+/m1/s1.
What are the key properties of (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione?
(3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione has a molecular weight of 540.83 g/mol, XLogP of 7.66, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione is sourced from PubChem (CID 46211780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).