[4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate

C42H60O5 — CID 163043568

IUPAC[4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
SMILESCC(=O)OC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(O)C(O)CC2(C)C)C(C)(O)C1
InChIInChI=1S/C42H60O5/c1-29(18-14-20-31(3)22-24-36-33(5)39(45)37(44)28-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-38-41(9,10)26-35(47-34(6)43)27-42(38,11)46/h12-25,35,37-39,44-46H,26-28H2,1-11H3
InChIKeyVDRHKRFIRSWEMD-UHFFFAOYSA-N
MW644.94 g/mol
LogP9.14
Rot. Bonds11

About [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate

[4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate (PubChem CID 163043568) has the molecular formula C42H60O5 and a molecular weight of 644.94 g/mol. Its IUPAC name is [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate.

Molecular Properties

Compound Name[4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
PubChem CID163043568
Molecular FormulaC42H60O5
Molecular Weight644.94 g/mol
Exact Mass644.44
IUPAC Name[4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
SMILESCC(=O)OC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(O)C(O)CC2(C)C)C(C)(O)C1
InChIInChI=1S/C42H60O5/c1-29(18-14-20-31(3)22-24-36-33(5)39(45)37(44)28-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-38-41(9,10)26-35(47-34(6)43)27-42(38,11)46/h12-25,35,37-39,44-46H,26-28H2,1-11H3
InChIKeyVDRHKRFIRSWEMD-UHFFFAOYSA-N
XLogP9.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.94
LogP ≤ 59.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate with MolForge

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Related Compounds

[(1S,3R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
CID 163043569
(1S,2S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 14631342
4-[(9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 169423472
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 89341248
[(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 14631350
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
CID 14056456
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 14409074
(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 11505441
[4-[(1E,3E,5E,7E,9E,11Z,13Z,15E,17E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 5380126
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 20831137
trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
CID 163054441
[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] acetate
CID 73425495

Frequently Asked Questions

What is the IUPAC name of [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate?
The IUPAC name of [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate (CID 163043568) is [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate.
What is the SMILES notation for [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate?
The canonical SMILES for [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate is CC(=O)OC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(O)C(O)CC2(C)C)C(C)(O)C1.
What is the InChIKey of [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate?
The InChIKey is VDRHKRFIRSWEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O5/c1-29(18-14-20-31(3)22-24-36-33(5)39(45)37(44)28-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-38-41(9,10)26-35(47-34(6)43)27-42(38,11)46/h12-25,35,37-39,44-46H,26-28H2,1-11H3.
What are the key properties of [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate?
[4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate has a molecular weight of 644.94 g/mol, XLogP of 9.14, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate is sourced from PubChem (CID 163043568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).