5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene

C56H98O18 — CID 169430300

IUPAC5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
SMILESC.CC(=O)C(C)(CO)COC(=O)OCCOC(=O)OCC(C)(CO)C(C)=O.CC(=O)C1(C)COC(=O)OC1.COc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.OCCO
InChIInChI=1S/C30H52O2.C16H26O10.C7H10O4.C2H6O2.CH4/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-30(8)20-18-27-26(7)28(31-9)24(5)25(6)29(27)32-30;1-11(19)15(3,7-17)9-25-13(21)23-5-6-24-14(22)26-10-16(4,8-18)12(2)20;1-5(8)7(2)3-10-6(9)11-4-7;3-1-2-4;/h21-23H,10-20H2,1-9H3;17-18H,5-10H2,1-4H3;3-4H2,1-2H3;3-4H,1-2H2;1H4/t22-,23-,30-;;;;/m1..../s1
InChIKeyUKZUHPDZOGGMAC-UAVDOMSCSA-N
MW1059.38 g/mol
LogP9.97
Rot. Bonds26

About 5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene

5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene (PubChem CID 169430300) has the molecular formula C56H98O18 and a molecular weight of 1059.38 g/mol. Its IUPAC name is 5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene.

Molecular Properties

Compound Name5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
PubChem CID169430300
Molecular FormulaC56H98O18
Molecular Weight1059.38 g/mol
Exact Mass1058.68
IUPAC Name5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
SMILESC.CC(=O)C(C)(CO)COC(=O)OCCOC(=O)OCC(C)(CO)C(C)=O.CC(=O)C1(C)COC(=O)OC1.COc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.OCCO
InChIInChI=1S/C30H52O2.C16H26O10.C7H10O4.C2H6O2.CH4/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-30(8)20-18-27-26(7)28(31-9)24(5)25(6)29(27)32-30;1-11(19)15(3,7-17)9-25-13(21)23-5-6-24-14(22)26-10-16(4,8-18)12(2)20;1-5(8)7(2)3-10-6(9)11-4-7;3-1-2-4;/h21-23H,10-20H2,1-9H3;17-18H,5-10H2,1-4H3;3-4H2,1-2H3;3-4H,1-2H2;1H4/t22-,23-,30-;;;;/m1..../s1
InChIKeyUKZUHPDZOGGMAC-UAVDOMSCSA-N
XLogP9.97
TPSA257.18 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.38
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene with MolForge

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Related Compounds

(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
(3,4-dihydroxy-3-methylbutyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] carbonate
CID 19900609
1-O-(2-methoxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 131976891
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
6-(difluoromethoxy)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene;methane;6-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene
CID 158624941
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
CID 155713388
1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
CID 155713386
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethanamine
CID 50941370
ethane;1-O-methyl 5-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
CID 155713390

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene?
The IUPAC name of 5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene (CID 169430300) is 5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene.
What is the SMILES notation for 5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene?
The canonical SMILES for 5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene is C.CC(=O)C(C)(CO)COC(=O)OCCOC(=O)OCC(C)(CO)C(C)=O.CC(=O)C1(C)COC(=O)OC1.COc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.OCCO.
What is the InChIKey of 5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene?
The InChIKey is UKZUHPDZOGGMAC-UAVDOMSCSA-N. The full InChI is InChI=1S/C30H52O2.C16H26O10.C7H10O4.C2H6O2.CH4/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-30(8)20-18-27-26(7)28(31-9)24(5)25(6)29(27)32-30;1-11(19)15(3,7-17)9-25-13(21)23-5-6-24-14(22)26-10-16(4,8-18)12(2)20;1-5(8)7(2)3-10-6(9)11-4-7;3-1-2-4;/h21-23H,10-20H2,1-9H3;17-18H,5-10H2,1-4H3;3-4H2,1-2H3;3-4H,1-2H2;1H4/t22-,23-,30-;;;;/m1..../s1.
What are the key properties of 5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene?
5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene has a molecular weight of 1059.38 g/mol, XLogP of 9.97, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-5-methyl-1,3-dioxan-2-one;ethane-1,2-diol;2-[2-(hydroxymethyl)-2-methyl-3-oxobutoxy]carbonyloxyethyl [2-(hydroxymethyl)-2-methyl-3-oxobutyl] carbonate;methane;(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene is sourced from PubChem (CID 169430300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).