[(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate

C20H30O4 — CID 162970070

IUPAC[(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate
SMILESC=C[C@](C)(O)/C=C/C=C(\C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC1(C)C
InChIInChI=1S/C20H30O4/c1-8-15(4)18(21)23-16(17-19(5,6)24-17)13-14(3)11-10-12-20(7,22)9-2/h8-12,16-17,22H,2,13H2,1,3-7H3/b12-10+,14-11+,15-8-/t16-,17-,20+/m1/s1
InChIKeyAXUAMOWYJIVLCI-LHPRGQCPSA-N
MW334.46 g/mol
LogP3.87
Rot. Bonds8

About [(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate

[(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate (PubChem CID 162970070) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate
PubChem CID162970070
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate
SMILESC=C[C@](C)(O)/C=C/C=C(\C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC1(C)C
InChIInChI=1S/C20H30O4/c1-8-15(4)18(21)23-16(17-19(5,6)24-17)13-14(3)11-10-12-20(7,22)9-2/h8-12,16-17,22H,2,13H2,1,3-7H3/b12-10+,14-11+,15-8-/t16-,17-,20+/m1/s1
InChIKeyAXUAMOWYJIVLCI-LHPRGQCPSA-N
XLogP3.87
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate (CID 162970070) is [(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate is C=C[C@](C)(O)/C=C/C=C(\C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]1OC1(C)C.
What is the InChIKey of [(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate?
The InChIKey is AXUAMOWYJIVLCI-LHPRGQCPSA-N. The full InChI is InChI=1S/C20H30O4/c1-8-15(4)18(21)23-16(17-19(5,6)24-17)13-14(3)11-10-12-20(7,22)9-2/h8-12,16-17,22H,2,13H2,1,3-7H3/b12-10+,14-11+,15-8-/t16-,17-,20+/m1/s1.
What are the key properties of [(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate?
[(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162970070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).