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

C24H38O6 — CID 163011736

IUPAC[(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-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]1[C@H](C)C[C@H](C=C(C)C)OC(C)=O
InChIInChI=1S/C24H38O6/c1-9-15(4)24(27)30-23-12-17(6)22(29-19(8)26)13-21(23)16(5)11-20(10-14(2)3)28-18(7)25/h9-10,16-17,20-23H,11-13H2,1-8H3/b15-9-/t16-,17+,20+,21+,22-,23-/m1/s1
InChIKeyZIISMZIZMXGTAW-AADZIFALSA-N
MW422.56 g/mol
LogP4.77
Rot. Bonds8

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

[(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate (PubChem CID 163011736) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID163011736
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-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]1[C@H](C)C[C@H](C=C(C)C)OC(C)=O
InChIInChI=1S/C24H38O6/c1-9-15(4)24(27)30-23-12-17(6)22(29-19(8)26)13-21(23)16(5)11-20(10-14(2)3)28-18(7)25/h9-10,16-17,20-23H,11-13H2,1-8H3/b15-9-/t16-,17+,20+,21+,22-,23-/m1/s1
InChIKeyZIISMZIZMXGTAW-AADZIFALSA-N
XLogP4.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-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)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate (CID 163011736) is [(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-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]1[C@H](C)C[C@H](C=C(C)C)OC(C)=O.
What is the InChIKey of [(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
The InChIKey is ZIISMZIZMXGTAW-AADZIFALSA-N. The full InChI is InChI=1S/C24H38O6/c1-9-15(4)24(27)30-23-12-17(6)22(29-19(8)26)13-21(23)16(5)11-20(10-14(2)3)28-18(7)25/h9-10,16-17,20-23H,11-13H2,1-8H3/b15-9-/t16-,17+,20+,21+,22-,23-/m1/s1.
What are the key properties of [(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate?
[(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate has a molecular weight of 422.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S)-4-acetyloxy-2-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163011736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).