1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate

C51H76O6 — CID 59392563

IUPAC1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1OC(=O)CCC(=O)Oc1cc(C)c2c(c1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C51H76O6/c1-36(2)16-12-17-37(3)18-13-19-38(4)22-15-30-51(11)32-27-43-35-44(34-41(7)49(43)57-51)55-47(53)25-26-48(54)56-46-28-31-50(9,10)45(42(46)8)24-23-39(5)20-14-21-40(6)29-33-52/h14,20-21,23-24,29,33-38,46H,12-13,15-19,22,25-28,30-32H2,1-11H3/b21-14+,24-23+,39-20+,40-29+/t37-,38-,46?,51-/m1/s1
InChIKeyOGJHIJRQMFHSCP-YIQMJGSTSA-N
MW785.16 g/mol
LogP13.46
Rot. Bonds22

About 1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate

1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate (PubChem CID 59392563) has the molecular formula C51H76O6 and a molecular weight of 785.16 g/mol. Its IUPAC name is 1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate.

Molecular Properties

Compound Name1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
PubChem CID59392563
Molecular FormulaC51H76O6
Molecular Weight785.16 g/mol
Exact Mass784.56
IUPAC Name1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1OC(=O)CCC(=O)Oc1cc(C)c2c(c1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C51H76O6/c1-36(2)16-12-17-37(3)18-13-19-38(4)22-15-30-51(11)32-27-43-35-44(34-41(7)49(43)57-51)55-47(53)25-26-48(54)56-46-28-31-50(9,10)45(42(46)8)24-23-39(5)20-14-21-40(6)29-33-52/h14,20-21,23-24,29,33-38,46H,12-13,15-19,22,25-28,30-32H2,1-11H3/b21-14+,24-23+,39-20+,40-29+/t37-,38-,46?,51-/m1/s1
InChIKeyOGJHIJRQMFHSCP-YIQMJGSTSA-N
XLogP13.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.16
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate with MolForge

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Related Compounds

[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 11169913
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
CID 11600375
[2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate
CID 162861566
[3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate
CID 91393011
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate
CID 101108771
[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate
CID 88560845
[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate
CID 88865683
(2S,5S)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67477790
(2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101108778
[3-[(1E,3E,5E,7Z)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] nitrite
CID 59256258
[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11605771
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]acetate
CID 135139158

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate?
The IUPAC name of 1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate (CID 59392563) is 1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate.
What is the SMILES notation for 1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate?
The canonical SMILES for 1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1OC(=O)CCC(=O)Oc1cc(C)c2c(c1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of 1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate?
The InChIKey is OGJHIJRQMFHSCP-YIQMJGSTSA-N. The full InChI is InChI=1S/C51H76O6/c1-36(2)16-12-17-37(3)18-13-19-38(4)22-15-30-51(11)32-27-43-35-44(34-41(7)49(43)57-51)55-47(53)25-26-48(54)56-46-28-31-50(9,10)45(42(46)8)24-23-39(5)20-14-21-40(6)29-33-52/h14,20-21,23-24,29,33-38,46H,12-13,15-19,22,25-28,30-32H2,1-11H3/b21-14+,24-23+,39-20+,40-29+/t37-,38-,46?,51-/m1/s1.
What are the key properties of 1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate?
1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate has a molecular weight of 785.16 g/mol, XLogP of 13.46, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 4-O-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate is sourced from PubChem (CID 59392563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).