[(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate

C25H40O4 — CID 59116811

IUPAC[(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
SMILESC=CC[C@@H]1C/C(=C\C)[C@H](OC(=O)CCCCCCC)[C@](C)(C(C)(C)/C=C/C=O)O1
InChIInChI=1S/C25H40O4/c1-7-10-11-12-13-16-22(27)28-23-20(9-3)19-21(15-8-2)29-25(23,6)24(4,5)17-14-18-26/h8-9,14,17-18,21,23H,2,7,10-13,15-16,19H2,1,3-6H3/b17-14+,20-9+/t21-,23+,25-/m1/s1
InChIKeyZYUVUNVGJMOBEM-MSWTXSFWSA-N
MW404.59 g/mol
LogP6.11
Rot. Bonds12

About [(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate

[(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate (PubChem CID 59116811) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is [(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
PubChem CID59116811
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name[(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
SMILESC=CC[C@@H]1C/C(=C\C)[C@H](OC(=O)CCCCCCC)[C@](C)(C(C)(C)/C=C/C=O)O1
InChIInChI=1S/C25H40O4/c1-7-10-11-12-13-16-22(27)28-23-20(9-3)19-21(15-8-2)29-25(23,6)24(4,5)17-14-18-26/h8-9,14,17-18,21,23H,2,7,10-13,15-16,19H2,1,3-6H3/b17-14+,20-9+/t21-,23+,25-/m1/s1
InChIKeyZYUVUNVGJMOBEM-MSWTXSFWSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate (CID 59116811) is [(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate is C=CC[C@@H]1C/C(=C\C)[C@H](OC(=O)CCCCCCC)[C@](C)(C(C)(C)/C=C/C=O)O1.
What is the InChIKey of [(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate?
The InChIKey is ZYUVUNVGJMOBEM-MSWTXSFWSA-N. The full InChI is InChI=1S/C25H40O4/c1-7-10-11-12-13-16-22(27)28-23-20(9-3)19-21(15-8-2)29-25(23,6)24(4,5)17-14-18-26/h8-9,14,17-18,21,23H,2,7,10-13,15-16,19H2,1,3-6H3/b17-14+,20-9+/t21-,23+,25-/m1/s1.
What are the key properties of [(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate?
[(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate has a molecular weight of 404.59 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate is sourced from PubChem (CID 59116811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).