(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione

C21H36O6 — CID 57217040

IUPAC(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione
SMILESCCCCCCCCCCCCOC1C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-24-19-17(22)20(23)26-18(19)16-15-25-21(2,3)27-16/h16,18-19H,4-15H2,1-3H3/t16-,18+,19?/m0/s1
InChIKeyRDUPCWACAWAMSW-CXEJCQMISA-N
MW384.51 g/mol
LogP3.94
Rot. Bonds13

About (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione

(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione (PubChem CID 57217040) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione.

Molecular Properties

Compound Name(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione
PubChem CID57217040
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione
SMILESCCCCCCCCCCCCOC1C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-24-19-17(22)20(23)26-18(19)16-15-25-21(2,3)27-16/h16,18-19H,4-15H2,1-3H3/t16-,18+,19?/m0/s1
InChIKeyRDUPCWACAWAMSW-CXEJCQMISA-N
XLogP3.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3:5,6-Di-O-isopropylidene-L-gulonolactone
CID 568288
(1R,2S,6S,9R,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11161599
(3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 135016864
2,3:5,6-Di-O-isopropylidene-D-mannono-1,4-lactone
CID 9943092
2,3:5,6-Di-O-isopropylidene-L-gulono-1,4-lactone
CID 10923201
(3aR,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11032561
2,3:5,6-Di-O-isopropylidene-D-talonoic acid-1,4-lactone
CID 11311454
(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 12728780
(4R,4'S,5S,5'R)-dimethyl 2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolane)]-5,5'-dicarboxylate
CID 68548147
(R)-((R)-2,2-Dimethyl-1,3-dioxolan-4-yl)((4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)methyl acetate
CID 10913678
(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 11130885
(1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11208013

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione?
The IUPAC name of (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione (CID 57217040) is (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione.
What is the SMILES notation for (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione?
The canonical SMILES for (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione is CCCCCCCCCCCCOC1C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione?
The InChIKey is RDUPCWACAWAMSW-CXEJCQMISA-N. The full InChI is InChI=1S/C21H36O6/c1-4-5-6-7-8-9-10-11-12-13-14-24-19-17(22)20(23)26-18(19)16-15-25-21(2,3)27-16/h16,18-19H,4-15H2,1-3H3/t16-,18+,19?/m0/s1.
What are the key properties of (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione?
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione has a molecular weight of 384.51 g/mol, XLogP of 3.94, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione is sourced from PubChem (CID 57217040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).