methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate

C23H34O5 — CID 70403877

IUPACmethyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate
SMILESCOC(=O)CC/C=C1/C[C@H]2[C@H](C#CC(O)C3CCCCC3)[C@@H](O)CC[C@@]12OC
InChIInChI=1S/C23H34O5/c1-27-22(26)10-6-9-17-15-19-18(21(25)13-14-23(17,19)28-2)11-12-20(24)16-7-4-3-5-8-16/h9,16,18-21,24-25H,3-8,10,13-15H2,1-2H3/b17-9-/t18-,19-,20?,21-,23+/m0/s1
InChIKeyJMDWVMIZGCNGRV-RGKPXDLPSA-N
MW390.52 g/mol
LogP2.99
Rot. Bonds5

About methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate

methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate (PubChem CID 70403877) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate
PubChem CID70403877
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate
SMILESCOC(=O)CC/C=C1/C[C@H]2[C@H](C#CC(O)C3CCCCC3)[C@@H](O)CC[C@@]12OC
InChIInChI=1S/C23H34O5/c1-27-22(26)10-6-9-17-15-19-18(21(25)13-14-23(17,19)28-2)11-12-20(24)16-7-4-3-5-8-16/h9,16,18-21,24-25H,3-8,10,13-15H2,1-2H3/b17-9-/t18-,19-,20?,21-,23+/m0/s1
InChIKeyJMDWVMIZGCNGRV-RGKPXDLPSA-N
XLogP2.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate?
The IUPAC name of methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate (CID 70403877) is methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate.
What is the SMILES notation for methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate?
The canonical SMILES for methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate is COC(=O)CC/C=C1/C[C@H]2[C@H](C#CC(O)C3CCCCC3)[C@@H](O)CC[C@@]12OC.
What is the InChIKey of methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate?
The InChIKey is JMDWVMIZGCNGRV-RGKPXDLPSA-N. The full InChI is InChI=1S/C23H34O5/c1-27-22(26)10-6-9-17-15-19-18(21(25)13-14-23(17,19)28-2)11-12-20(24)16-7-4-3-5-8-16/h9,16,18-21,24-25H,3-8,10,13-15H2,1-2H3/b17-9-/t18-,19-,20?,21-,23+/m0/s1.
What are the key properties of methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate?
methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate has a molecular weight of 390.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate is sourced from PubChem (CID 70403877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).