methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

C18H26O5 — CID 14631301

IUPACmethyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/[C@@]1(O)C(C)=C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C18H26O5/c1-12(9-16(20)22-6)7-8-18(21)13(2)10-15(23-14(3)19)11-17(18,4)5/h7-10,15,21H,11H2,1-6H3/b8-7+,12-9+/t15-,18-/m1/s1
InChIKeyPQROZPQDSFZIOX-KAFZVMNTSA-N
MW322.40 g/mol
LogP2.70
Rot. Bonds4

About methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 14631301) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID14631301
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/[C@@]1(O)C(C)=C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C18H26O5/c1-12(9-16(20)22-6)7-8-18(21)13(2)10-15(23-14(3)19)11-17(18,4)5/h7-10,15,21H,11H2,1-6H3/b8-7+,12-9+/t15-,18-/m1/s1
InChIKeyPQROZPQDSFZIOX-KAFZVMNTSA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 118721176
[(1S,4S)-4-[(1E,3E)-4-cyano-3-methylbuta-1,3-dienyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl] acetate
CID 14631307
methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 15608922
methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 123475468
methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 123552423
methyl (2Z,4E)-5-(1-hydroxy-2,2-dimethyl-4-oxo-3H-naphthalen-1-yl)-3-methylpenta-2,4-dienoate
CID 169186070
methyl (2Z,4E)-5-[(8R,9R)-8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
CID 100938580
methyl (2Z,4E)-5-[(8R,9S)-8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
CID 100938586
methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 118646186
methyl (2Z,4E)-5-[(1S)-3-[(2-fluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 118646211
1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 118721178
methyl (2Z,4E)-5-[(1S)-2-[(1Z,3E)-4-(dimethylamino)buta-1,3-dienyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 176774593

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (CID 14631301) is methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)/C=C/[C@@]1(O)C(C)=C[C@@H](OC(C)=O)CC1(C)C.
What is the InChIKey of methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is PQROZPQDSFZIOX-KAFZVMNTSA-N. The full InChI is InChI=1S/C18H26O5/c1-12(9-16(20)22-6)7-8-18(21)13(2)10-15(23-14(3)19)11-17(18,4)5/h7-10,15,21H,11H2,1-6H3/b8-7+,12-9+/t15-,18-/m1/s1.
What are the key properties of methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 322.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[(1S,4S)-4-acetyloxy-1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 14631301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).