(1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone

C24H36O12 — CID 101078669

IUPAC(1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone
SMILESCC1(C)O[C@H]2COC(=O)CCCC(=O)OC[C@@H]3OC(C)(C)O[C@H]3COC(=O)CCCC(=O)OC[C@@H]2O1
InChIInChI=1S/C24H36O12/c1-23(2)33-15-11-29-19(25)7-5-9-21(27)31-13-17-18(36-24(3,4)35-17)14-32-22(28)10-6-8-20(26)30-12-16(15)34-23/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18-/m0/s1
InChIKeyZIZSPFIZXLXWTK-XSLAGTTESA-N
MW516.54 g/mol
LogP1.55
Rot. Bonds

About (1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone

(1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone (PubChem CID 101078669) has the molecular formula C24H36O12 and a molecular weight of 516.54 g/mol. Its IUPAC name is (1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone.

Molecular Properties

Compound Name(1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone
PubChem CID101078669
Molecular FormulaC24H36O12
Molecular Weight516.54 g/mol
Exact Mass516.22
IUPAC Name(1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone
SMILESCC1(C)O[C@H]2COC(=O)CCCC(=O)OC[C@@H]3OC(C)(C)O[C@H]3COC(=O)CCCC(=O)OC[C@@H]2O1
InChIInChI=1S/C24H36O12/c1-23(2)33-15-11-29-19(25)7-5-9-21(27)31-13-17-18(36-24(3,4)35-17)14-32-22(28)10-6-8-20(26)30-12-16(15)34-23/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18-/m0/s1
InChIKeyZIZSPFIZXLXWTK-XSLAGTTESA-N
XLogP1.55
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone?
The IUPAC name of (1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone (CID 101078669) is (1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone.
What is the SMILES notation for (1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone?
The canonical SMILES for (1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone is CC1(C)O[C@H]2COC(=O)CCCC(=O)OC[C@@H]3OC(C)(C)O[C@H]3COC(=O)CCCC(=O)OC[C@@H]2O1.
What is the InChIKey of (1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone?
The InChIKey is ZIZSPFIZXLXWTK-XSLAGTTESA-N. The full InChI is InChI=1S/C24H36O12/c1-23(2)33-15-11-29-19(25)7-5-9-21(27)31-13-17-18(36-24(3,4)35-17)14-32-22(28)10-6-8-20(26)30-12-16(15)34-23/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of (1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone?
(1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone has a molecular weight of 516.54 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone is sourced from PubChem (CID 101078669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).