5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

C84H126O42 — CID 138964602

IUPAC5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
SMILESCOCC1OC2OC3C(COCCOc4ccc(COC5CCCCO5)cc4OC)OC(OC4C(COC)OC(OC5C(COCCOc6ccc(COC7CCCCO7)cc6OC)OC(OC6C(COC)OC(OC7C(COCCOc8ccc(COC9CCCCO9)cc8OC)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C84H126O42/c1-97-37-52-73-61(85)67(91)79(115-52)124-76-55(40-103-25-28-106-46-19-16-43(31-49(46)100-4)34-112-58-13-7-10-22-109-58)119-83(71(95)65(76)89)122-74-53(38-98-2)117-81(69(93)63(74)87)126-78-57(42-105-27-30-108-48-21-18-45(33-51(48)102-6)36-114-60-15-9-12-24-111-60)120-84(72(96)66(78)90)123-75-54(39-99-3)116-80(68(92)62(75)86)125-77-56(118-82(121-73)70(94)64(77)88)41-104-26-29-107-47-20-17-44(32-50(47)101-5)35-113-59-14-8-11-23-110-59/h16-21,31-33,52-96H,7-15,22-30,34-42H2,1-6H3
InChIKeySBZXEQNSMHLGJM-UHFFFAOYSA-N
MW1807.89 g/mol
LogP-1.63
Rot. Bonds36

About 5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol (PubChem CID 138964602) has the molecular formula C84H126O42 and a molecular weight of 1807.89 g/mol. Its IUPAC name is 5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol.

Molecular Properties

Compound Name5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
PubChem CID138964602
Molecular FormulaC84H126O42
Molecular Weight1807.89 g/mol
Exact Mass1806.77
IUPAC Name5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
SMILESCOCC1OC2OC3C(COCCOc4ccc(COC5CCCCO5)cc4OC)OC(OC4C(COC)OC(OC5C(COCCOc6ccc(COC7CCCCO7)cc6OC)OC(OC6C(COC)OC(OC7C(COCCOc8ccc(COC9CCCCO9)cc8OC)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C84H126O42/c1-97-37-52-73-61(85)67(91)79(115-52)124-76-55(40-103-25-28-106-46-19-16-43(31-49(46)100-4)34-112-58-13-7-10-22-109-58)119-83(71(95)65(76)89)122-74-53(38-98-2)117-81(69(93)63(74)87)126-78-57(42-105-27-30-108-48-21-18-45(33-51(48)102-6)36-114-60-15-9-12-24-111-60)120-84(72(96)66(78)90)123-75-54(39-99-3)116-80(68(92)62(75)86)125-77-56(118-82(121-73)70(94)64(77)88)41-104-26-29-107-47-20-17-44(32-50(47)101-5)35-113-59-14-8-11-23-110-59/h16-21,31-33,52-96H,7-15,22-30,34-42H2,1-6H3
InChIKeySBZXEQNSMHLGJM-UHFFFAOYSA-N
XLogP-1.63
TPSA519.66 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds36
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001807.89
LogP ≤ 5-1.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol with MolForge

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Related Compounds

2-[[3-methoxy-4-[2-(4-prop-2-enoxyphenoxy)ethoxy]phenyl]methoxy]oxane
CID 102211763
2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane
CID 101144940
2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594
4-(oxan-2-yloxymethyl)-2-(trideuteriomethoxy)phenol
CID 101144934
2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane
CID 71733596
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
2-[(3,5-dimethoxyphenyl)methoxy]oxane
CID 173090369
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
2-[2-methoxy-4-(methoxymethyl)phenoxy]ethanol
CID 102411892
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
2-[3-[4-(cyclobutylidenemethyl)-2-methoxyphenoxy]propoxy]oxane;methanamine
CID 143437489

Frequently Asked Questions

What is the IUPAC name of 5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol?
The IUPAC name of 5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol (CID 138964602) is 5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol.
What is the SMILES notation for 5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol?
The canonical SMILES for 5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol is COCC1OC2OC3C(COCCOc4ccc(COC5CCCCO5)cc4OC)OC(OC4C(COC)OC(OC5C(COCCOc6ccc(COC7CCCCO7)cc6OC)OC(OC6C(COC)OC(OC7C(COCCOc8ccc(COC9CCCCO9)cc8OC)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.
What is the InChIKey of 5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol?
The InChIKey is SBZXEQNSMHLGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H126O42/c1-97-37-52-73-61(85)67(91)79(115-52)124-76-55(40-103-25-28-106-46-19-16-43(31-49(46)100-4)34-112-58-13-7-10-22-109-58)119-83(71(95)65(76)89)122-74-53(38-98-2)117-81(69(93)63(74)87)126-78-57(42-105-27-30-108-48-21-18-45(33-51(48)102-6)36-114-60-15-9-12-24-111-60)120-84(72(96)66(78)90)123-75-54(39-99-3)116-80(68(92)62(75)86)125-77-56(118-82(121-73)70(94)64(77)88)41-104-26-29-107-47-20-17-44(32-50(47)101-5)35-113-59-14-8-11-23-110-59/h16-21,31-33,52-96H,7-15,22-30,34-42H2,1-6H3.
What are the key properties of 5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol?
5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol has a molecular weight of 1807.89 g/mol, XLogP of -1.63, 36 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol is sourced from PubChem (CID 138964602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).