(5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one

C17H30O4 — CID 10979432

IUPAC(5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one
SMILESCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CCC(=O)O1
InChIInChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-14-16(21-17(2,3)20-14)13-11-12-15(18)19-13/h13-14,16H,4-12H2,1-3H3/t13-,14+,16-/m1/s1
InChIKeyQYQSZYLQNQVFII-IJEWVQPXSA-N
MW298.42 g/mol
LogP3.96
Rot. Bonds8

About (5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one

(5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one (PubChem CID 10979432) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one
PubChem CID10979432
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one
SMILESCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CCC(=O)O1
InChIInChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-14-16(21-17(2,3)20-14)13-11-12-15(18)19-13/h13-14,16H,4-12H2,1-3H3/t13-,14+,16-/m1/s1
InChIKeyQYQSZYLQNQVFII-IJEWVQPXSA-N
XLogP3.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one with MolForge

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Related Compounds

(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate
CID 71587572
1,2-Isopropylidene-3-decanoylglycerol
CID 171586
Decanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 623166
(5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-one
CID 11062821
Tetrahydro[2,2']bifuranyl-5-one
CID 551231
(5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10965229
(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10986994
5-(5-Oxooxolan-2-yl)oxolan-2-one
CID 13700970
ethyl 3-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 15596056
(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10849780
(5R)-5-butyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10868459
(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10935035

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one?
The IUPAC name of (5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one (CID 10979432) is (5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one is CCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CCC(=O)O1.
What is the InChIKey of (5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one?
The InChIKey is QYQSZYLQNQVFII-IJEWVQPXSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-14-16(21-17(2,3)20-14)13-11-12-15(18)19-13/h13-14,16H,4-12H2,1-3H3/t13-,14+,16-/m1/s1.
What are the key properties of (5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one?
(5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one has a molecular weight of 298.42 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one is sourced from PubChem (CID 10979432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).