(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one

C21H38O4 — CID 11279683

IUPAC(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one
SMILESCCCCCCCCCCC[C@]1([C@@H]2COC(C)(C)O2)CCCC(=O)O1
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-15-21(16-13-14-19(22)25-21)18-17-23-20(2,3)24-18/h18H,4-17H2,1-3H3/t18-,21+/m0/s1
InChIKeyIBOHAGOJKTYASD-GHTZIAJQSA-N
MW354.53 g/mol
LogP5.52
Rot. Bonds11

About (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one

(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one (PubChem CID 11279683) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one.

Molecular Properties

Compound Name(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one
PubChem CID11279683
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one
SMILESCCCCCCCCCCC[C@]1([C@@H]2COC(C)(C)O2)CCCC(=O)O1
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-15-21(16-13-14-19(22)25-21)18-17-23-20(2,3)24-18/h18H,4-17H2,1-3H3/t18-,21+/m0/s1
InChIKeyIBOHAGOJKTYASD-GHTZIAJQSA-N
XLogP5.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxan-2-one
CID 16120045
4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
CID 25135927
(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one
CID 102392244
1-(16-Ethyloc-tadecanoyl)-2,3-isopropylidene glycerol
CID 129724993
Methyl 3-acetoxy-10,11-(isopropylidenedioxy)-2,10-dimethyl-7-oxotridecanoate
CID 129803701
Ethyl 10,11-(isopropylidenedioxy)-10-methyl-7-oxotridecanoate
CID 129803951
Methyl 3-acetoxy-10,11-(isopropylidenedioxy)-2,4,6,10-tetramethyl-7-oxo-8-tridecynoate
CID 129803960
(5R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxan-2-one
CID 134855131
(2R,8S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-one
CID 134878955
ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate
CID 134974932
(6R)-6-(methoxymethoxymethyl)-6-undecyloxan-2-one
CID 135030068
(4r,6r)-6-[(2r)-1,4-Dioxaspiro[4.5]dec-2-yl]-4-methyltetrahydro-2h-pyran-2-one
CID 175672811

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one?
The IUPAC name of (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one (CID 11279683) is (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one.
What is the SMILES notation for (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one?
The canonical SMILES for (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one is CCCCCCCCCCC[C@]1([C@@H]2COC(C)(C)O2)CCCC(=O)O1.
What is the InChIKey of (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one?
The InChIKey is IBOHAGOJKTYASD-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-15-21(16-13-14-19(22)25-21)18-17-23-20(2,3)24-18/h18H,4-17H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one?
(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one has a molecular weight of 354.53 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one is sourced from PubChem (CID 11279683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).