methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate

C16H20O4 — CID 57198645

IUPACmethyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate
SMILESCOC(=O)CCC=C1C[C@H]2[C@@H](C3(O)C#C3)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C16H20O4/c1-20-14(18)4-2-3-10-9-12-11(10)5-6-13(17)15(12)16(19)7-8-16/h3,11-13,15,17,19H,2,4-6,9H2,1H3/t11-,12+,13-,15+/m0/s1
InChIKeyPEEGXIZXWRVOMC-SFDCQRBFSA-N
MW276.33 g/mol
LogP1.02
Rot. Bonds4

About methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate

methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate (PubChem CID 57198645) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate
PubChem CID57198645
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate
SMILESCOC(=O)CCC=C1C[C@H]2[C@@H](C3(O)C#C3)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C16H20O4/c1-20-14(18)4-2-3-10-9-12-11(10)5-6-13(17)15(12)16(19)7-8-16/h3,11-13,15,17,19H,2,4-6,9H2,1H3/t11-,12+,13-,15+/m0/s1
InChIKeyPEEGXIZXWRVOMC-SFDCQRBFSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate?
The IUPAC name of methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate (CID 57198645) is methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate.
What is the SMILES notation for methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate?
The canonical SMILES for methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate is COC(=O)CCC=C1C[C@H]2[C@@H](C3(O)C#C3)[C@@H](O)CC[C@@H]12.
What is the InChIKey of methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate?
The InChIKey is PEEGXIZXWRVOMC-SFDCQRBFSA-N. The full InChI is InChI=1S/C16H20O4/c1-20-14(18)4-2-3-10-9-12-11(10)5-6-13(17)15(12)16(19)7-8-16/h3,11-13,15,17,19H,2,4-6,9H2,1H3/t11-,12+,13-,15+/m0/s1.
What are the key properties of methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate?
methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate has a molecular weight of 276.33 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2R,3S,6R)-3-hydroxy-2-(1-hydroxycycloprop-2-yn-1-yl)-7-bicyclo[4.2.0]octanylidene]butanoate is sourced from PubChem (CID 57198645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).