methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate

C14H18O5 — CID 102345257

IUPACmethyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate
SMILESCOC(=O)C#C[C@](C)(OC(C)=O)[C@]12CCCC[C@H]1O2
InChIInChI=1S/C14H18O5/c1-10(15)18-13(2,9-7-12(16)17-3)14-8-5-4-6-11(14)19-14/h11H,4-6,8H2,1-3H3/t11-,13+,14+/m1/s1
InChIKeyDWJWQUUEUFUOLU-XBFCOCLRSA-N
MW266.29 g/mol
LogP1.20
Rot. Bonds2

About methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate

methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate (PubChem CID 102345257) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate
PubChem CID102345257
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate
SMILESCOC(=O)C#C[C@](C)(OC(C)=O)[C@]12CCCC[C@H]1O2
InChIInChI=1S/C14H18O5/c1-10(15)18-13(2,9-7-12(16)17-3)14-8-5-4-6-11(14)19-14/h11H,4-6,8H2,1-3H3/t11-,13+,14+/m1/s1
InChIKeyDWJWQUUEUFUOLU-XBFCOCLRSA-N
XLogP1.20
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate?
The IUPAC name of methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate (CID 102345257) is methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate.
What is the SMILES notation for methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate?
The canonical SMILES for methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate is COC(=O)C#C[C@](C)(OC(C)=O)[C@]12CCCC[C@H]1O2.
What is the InChIKey of methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate?
The InChIKey is DWJWQUUEUFUOLU-XBFCOCLRSA-N. The full InChI is InChI=1S/C14H18O5/c1-10(15)18-13(2,9-7-12(16)17-3)14-8-5-4-6-11(14)19-14/h11H,4-6,8H2,1-3H3/t11-,13+,14+/m1/s1.
What are the key properties of methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate?
methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate has a molecular weight of 266.29 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate is sourced from PubChem (CID 102345257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).