[(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate

C23H38O4 — CID 71187992

IUPAC[(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@H](OC(C)=O)C[C@H]1C(C)CC(C)C=C(C)C
InChIInChI=1S/C23H38O4/c1-9-16(5)23(25)27-22-12-18(7)21(26-19(8)24)13-20(22)17(6)11-15(4)10-14(2)3/h9-10,15,17-18,20-22H,11-13H2,1-8H3/b16-9-/t15?,17?,18-,20-,21+,22+/m0/s1
InChIKeyRXABKRNFGYHZQG-OVPQWNAQSA-N
MW378.55 g/mol
LogP5.47
Rot. Bonds7

About [(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate

[(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate (PubChem CID 71187992) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID71187992
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name[(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@H](OC(C)=O)C[C@H]1C(C)CC(C)C=C(C)C
InChIInChI=1S/C23H38O4/c1-9-16(5)23(25)27-22-12-18(7)21(26-19(8)24)13-20(22)17(6)11-15(4)10-14(2)3/h9-10,15,17-18,20-22H,11-13H2,1-8H3/b16-9-/t15?,17?,18-,20-,21+,22+/m0/s1
InChIKeyRXABKRNFGYHZQG-OVPQWNAQSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate (CID 71187992) is [(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@H](OC(C)=O)C[C@H]1C(C)CC(C)C=C(C)C.
What is the InChIKey of [(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The InChIKey is RXABKRNFGYHZQG-OVPQWNAQSA-N. The full InChI is InChI=1S/C23H38O4/c1-9-16(5)23(25)27-22-12-18(7)21(26-19(8)24)13-20(22)17(6)11-15(4)10-14(2)3/h9-10,15,17-18,20-22H,11-13H2,1-8H3/b16-9-/t15?,17?,18-,20-,21+,22+/m0/s1.
What are the key properties of [(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
[(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate has a molecular weight of 378.55 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S)-4-acetyloxy-2-(4,6-dimethylhept-5-en-2-yl)-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 71187992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).