(1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone

C26H40O12 — CID 101078668

IUPAC(1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone
SMILESCC1(C)O[C@H]2COC(=O)CCCCC(=O)OC[C@@H]3OC(C)(C)O[C@H]3COC(=O)CCCCC(=O)OC[C@@H]2O1
InChIInChI=1S/C26H40O12/c1-25(2)35-17-13-31-21(27)9-5-7-11-23(29)33-15-19-20(38-26(3,4)37-19)16-34-24(30)12-8-6-10-22(28)32-14-18(17)36-25/h17-20H,5-16H2,1-4H3/t17-,18-,19-,20-/m0/s1
InChIKeyZBFHCSFISGWPNH-MUGJNUQGSA-N
MW544.59 g/mol
LogP2.33
Rot. Bonds

About (1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone

(1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone (PubChem CID 101078668) has the molecular formula C26H40O12 and a molecular weight of 544.59 g/mol. Its IUPAC name is (1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone.

Molecular Properties

Compound Name(1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone
PubChem CID101078668
Molecular FormulaC26H40O12
Molecular Weight544.59 g/mol
Exact Mass544.25
IUPAC Name(1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone
SMILESCC1(C)O[C@H]2COC(=O)CCCCC(=O)OC[C@@H]3OC(C)(C)O[C@H]3COC(=O)CCCCC(=O)OC[C@@H]2O1
InChIInChI=1S/C26H40O12/c1-25(2)35-17-13-31-21(27)9-5-7-11-23(29)33-15-19-20(38-26(3,4)37-19)16-34-24(30)12-8-6-10-22(28)32-14-18(17)36-25/h17-20H,5-16H2,1-4H3/t17-,18-,19-,20-/m0/s1
InChIKeyZBFHCSFISGWPNH-MUGJNUQGSA-N
XLogP2.33
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone with MolForge

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Related Compounds

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Hexanedioic acid bis-(2,2-dimethyl-1,3-dioxolan-4-ylmethyl) ester
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Stearic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
CID 633404
Dodecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
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1,6-Bis[(2-oxo-1,3-dioxolan-4-yl)methyl] hexanedioate
CID 59844679
(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl stearate
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1,3-bis[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-2-yl hexadecanoate
CID 134835159
Tetradecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester
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CID 634319

Frequently Asked Questions

What is the IUPAC name of (1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone?
The IUPAC name of (1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone (CID 101078668) is (1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone.
What is the SMILES notation for (1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone?
The canonical SMILES for (1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone is CC1(C)O[C@H]2COC(=O)CCCCC(=O)OC[C@@H]3OC(C)(C)O[C@H]3COC(=O)CCCCC(=O)OC[C@@H]2O1.
What is the InChIKey of (1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone?
The InChIKey is ZBFHCSFISGWPNH-MUGJNUQGSA-N. The full InChI is InChI=1S/C26H40O12/c1-25(2)35-17-13-31-21(27)9-5-7-11-23(29)33-15-19-20(38-26(3,4)37-19)16-34-24(30)12-8-6-10-22(28)32-14-18(17)36-25/h17-20H,5-16H2,1-4H3/t17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone?
(1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone has a molecular weight of 544.59 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone is sourced from PubChem (CID 101078668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).