methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

C13H20O3 — CID 11447428

IUPACmethyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCC/C=C\C[C@@]12O[C@@H]1CC[C@@H]2CC(=O)OC
InChIInChI=1S/C13H20O3/c1-3-4-5-8-13-10(9-12(14)15-2)6-7-11(13)16-13/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-,13+/m1/s1
InChIKeyAGFNAYNACZKZQE-HBYXTSOXSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (PubChem CID 11447428) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
PubChem CID11447428
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCC/C=C\C[C@@]12O[C@@H]1CC[C@@H]2CC(=O)OC
InChIInChI=1S/C13H20O3/c1-3-4-5-8-13-10(9-12(14)15-2)6-7-11(13)16-13/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-,13+/m1/s1
InChIKeyAGFNAYNACZKZQE-HBYXTSOXSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Ecklonialactone A
CID 23428255
(1R,2S,8Z,11Z,13S,14R,16S)-2-[(1R,2S)-2-ethylcyclopropyl]-3,15-dioxatricyclo[11.4.0.014,16]heptadeca-8,11-dien-4-one
CID 23247417
(1R,2S,12Z,14S,15R,17S)-2-Ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadec-12-en-4-one
CID 23428256
ectocarpin A
CID 168007572
plasmodiophorol A
CID 168007594
Ecklonialactone E
CID 6444282
(1R,2S,8Z,11Z,13R,14R,16S)-2-[(1S,2R)-2-ethylcyclopropyl]-3,15-dioxatricyclo[11.4.0.014,16]heptadeca-8,11-dien-4-one
CID 162862691
(1R,2R,8Z,11Z,13S,14R,16S)-2-[(1S,2R)-2-ethylcyclopropyl]-3,15-dioxatricyclo[11.4.0.014,16]heptadeca-8,11-dien-4-one
CID 162862692
Ecklonialactone B
CID 6438442
ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250183
(Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-hydroxypropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid
CID 168007595
(1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one
CID 10313698

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The IUPAC name of methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (CID 11447428) is methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is CC/C=C\C[C@@]12O[C@@H]1CC[C@@H]2CC(=O)OC.
What is the InChIKey of methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The InChIKey is AGFNAYNACZKZQE-HBYXTSOXSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-5-8-13-10(9-12(14)15-2)6-7-11(13)16-13/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-,13+/m1/s1.
What are the key properties of methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is sourced from PubChem (CID 11447428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).