(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone

C22H32O12 — CID 101078667

IUPAC(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone
SMILESCC1(C)O[C@H]2COC(=O)CCC(=O)OC[C@@H]3OC(C)(C)O[C@H]3COC(=O)CCC(=O)OC[C@@H]2O1
InChIInChI=1S/C22H32O12/c1-21(2)31-13-9-27-17(23)5-7-19(25)29-11-15-16(34-22(3,4)33-15)12-30-20(26)8-6-18(24)28-10-14(13)32-21/h13-16H,5-12H2,1-4H3/t13-,14-,15-,16-/m0/s1
InChIKeySAWAVZWYFWIOJN-VGWMRTNUSA-N
MW488.49 g/mol
LogP0.77
Rot. Bonds

About (1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone

(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone (PubChem CID 101078667) has the molecular formula C22H32O12 and a molecular weight of 488.49 g/mol. Its IUPAC name is (1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone.

Molecular Properties

Compound Name(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone
PubChem CID101078667
Molecular FormulaC22H32O12
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone
SMILESCC1(C)O[C@H]2COC(=O)CCC(=O)OC[C@@H]3OC(C)(C)O[C@H]3COC(=O)CCC(=O)OC[C@@H]2O1
InChIInChI=1S/C22H32O12/c1-21(2)31-13-9-27-17(23)5-7-19(25)29-11-15-16(34-22(3,4)33-15)12-30-20(26)8-6-18(24)28-10-14(13)32-21/h13-16H,5-12H2,1-4H3/t13-,14-,15-,16-/m0/s1
InChIKeySAWAVZWYFWIOJN-VGWMRTNUSA-N
XLogP0.77
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone?
The IUPAC name of (1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone (CID 101078667) is (1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone.
What is the SMILES notation for (1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone?
The canonical SMILES for (1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone is CC1(C)O[C@H]2COC(=O)CCC(=O)OC[C@@H]3OC(C)(C)O[C@H]3COC(=O)CCC(=O)OC[C@@H]2O1.
What is the InChIKey of (1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone?
The InChIKey is SAWAVZWYFWIOJN-VGWMRTNUSA-N. The full InChI is InChI=1S/C22H32O12/c1-21(2)31-13-9-27-17(23)5-7-19(25)29-11-15-16(34-22(3,4)33-15)12-30-20(26)8-6-18(24)28-10-14(13)32-21/h13-16H,5-12H2,1-4H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of (1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone?
(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone has a molecular weight of 488.49 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone is sourced from PubChem (CID 101078667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).