methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate

C28H44O5 — CID 57189142

IUPACmethyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
SMILESCCCC[C@H](C)CC=C[C@@H]1[C@H]2CC(=CCCC(=O)C(=O)OC)C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H44O5/c1-4-5-10-20(2)11-8-13-23-24-18-21(12-9-14-25(29)28(30)31-3)17-22(24)19-26(23)33-27-15-6-7-16-32-27/h8,12-13,20,22-24,26-27H,4-7,9-11,14-19H2,1-3H3/t20-,22+,23+,24-,26+,27?/m0/s1
InChIKeyIZWPWCFTVLLABW-UCSMPFLXSA-N
MW460.66 g/mol
LogP6.17
Rot. Bonds12

About methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate

methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate (PubChem CID 57189142) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
PubChem CID57189142
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Namemethyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
SMILESCCCC[C@H](C)CC=C[C@@H]1[C@H]2CC(=CCCC(=O)C(=O)OC)C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H44O5/c1-4-5-10-20(2)11-8-13-23-24-18-21(12-9-14-25(29)28(30)31-3)17-22(24)19-26(23)33-27-15-6-7-16-32-27/h8,12-13,20,22-24,26-27H,4-7,9-11,14-19H2,1-3H3/t20-,22+,23+,24-,26+,27?/m0/s1
InChIKeyIZWPWCFTVLLABW-UCSMPFLXSA-N
XLogP6.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
The IUPAC name of methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate (CID 57189142) is methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate.
What is the SMILES notation for methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
The canonical SMILES for methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate is CCCC[C@H](C)CC=C[C@@H]1[C@H]2CC(=CCCC(=O)C(=O)OC)C[C@@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
The InChIKey is IZWPWCFTVLLABW-UCSMPFLXSA-N. The full InChI is InChI=1S/C28H44O5/c1-4-5-10-20(2)11-8-13-23-24-18-21(12-9-14-25(29)28(30)31-3)17-22(24)19-26(23)33-27-15-6-7-16-32-27/h8,12-13,20,22-24,26-27H,4-7,9-11,14-19H2,1-3H3/t20-,22+,23+,24-,26+,27?/m0/s1.
What are the key properties of methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate has a molecular weight of 460.66 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,4R,5R,6aR)-4-[(4S)-4-methyloct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate is sourced from PubChem (CID 57189142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).