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

C22H36O5 — CID 162965759

IUPAC[(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)C[C@H]1[C@H](C)C[C@H](C=C(C)C)OC(C)=O
InChIInChI=1S/C22H36O5/c1-8-14(4)22(25)27-21-11-16(6)20(24)12-19(21)15(5)10-18(9-13(2)3)26-17(7)23/h8-9,15-16,18-21,24H,10-12H2,1-7H3/b14-8-/t15-,16+,18+,19+,20-,21-/m1/s1
InChIKeyHNCJOYGJZXFKBQ-UHLDDXTESA-N
MW380.53 g/mol
LogP4.20
Rot. Bonds7

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

[(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate (PubChem CID 162965759) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID162965759
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)C[C@H]1[C@H](C)C[C@H](C=C(C)C)OC(C)=O
InChIInChI=1S/C22H36O5/c1-8-14(4)22(25)27-21-11-16(6)20(24)12-19(21)15(5)10-18(9-13(2)3)26-17(7)23/h8-9,15-16,18-21,24H,10-12H2,1-7H3/b14-8-/t15-,16+,18+,19+,20-,21-/m1/s1
InChIKeyHNCJOYGJZXFKBQ-UHLDDXTESA-N
XLogP4.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.20
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'}

Analyze [(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate (CID 162965759) is [(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)C[C@H]1[C@H](C)C[C@H](C=C(C)C)OC(C)=O.
What is the InChIKey of [(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The InChIKey is HNCJOYGJZXFKBQ-UHLDDXTESA-N. The full InChI is InChI=1S/C22H36O5/c1-8-14(4)22(25)27-21-11-16(6)20(24)12-19(21)15(5)10-18(9-13(2)3)26-17(7)23/h8-9,15-16,18-21,24H,10-12H2,1-7H3/b14-8-/t15-,16+,18+,19+,20-,21-/m1/s1.
What are the key properties of [(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
[(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate has a molecular weight of 380.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S)-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162965759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).