[(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate

C15H22O4 — CID 11129253

IUPAC[(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\C(=O)O[C@H](C)[C@H]1CCC=C(C)C
InChIInChI=1S/C15H22O4/c1-9(2)7-6-8-13-10(3)19-15(17)14(13)11(4)18-12(5)16/h7,10,13H,6,8H2,1-5H3/b14-11-/t10-,13-/m1/s1
InChIKeyPXGNORFSSSCAQN-MRGAIZKKSA-N
MW266.34 g/mol
LogP3.13
Rot. Bonds4

About [(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate

[(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate (PubChem CID 11129253) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate
PubChem CID11129253
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\C(=O)O[C@H](C)[C@H]1CCC=C(C)C
InChIInChI=1S/C15H22O4/c1-9(2)7-6-8-13-10(3)19-15(17)14(13)11(4)18-12(5)16/h7,10,13H,6,8H2,1-5H3/b14-11-/t10-,13-/m1/s1
InChIKeyPXGNORFSSSCAQN-MRGAIZKKSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate with MolForge

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Related Compounds

Costunolide
CID 5281437
Aristolactone
CID 13821316
Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559
Cembratetraene-16,2:19,6-diolide
CID 23815258
6,10-Dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 556919
3,7,11,15(17)-Cembratetraene-16,2:19,6-diolide
CID 6451060
3-Dehydronobilin
CID 131752038
Ovatodiolide
CID 38347030
(3aS,6E,10E,14E,15aS)-2,3,3a,4,5,8,9,12,13,15a-Decahydro-6,14-dimethyl-3-methylene-2-oxocyclotetradeca(b)furan-10-carboxylic acid
CID 6475569
(7Z)-Lobohedleolide
CID 6475568
(3aS,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5458201

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate?
The IUPAC name of [(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate (CID 11129253) is [(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate?
The canonical SMILES for [(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate is CC(=O)O/C(C)=C1\C(=O)O[C@H](C)[C@H]1CCC=C(C)C.
What is the InChIKey of [(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate?
The InChIKey is PXGNORFSSSCAQN-MRGAIZKKSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)7-6-8-13-10(3)19-15(17)14(13)11(4)18-12(5)16/h7,10,13H,6,8H2,1-5H3/b14-11-/t10-,13-/m1/s1.
What are the key properties of [(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate?
[(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate has a molecular weight of 266.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-[(4S,5R)-5-methyl-4-(4-methylpent-3-enyl)-2-oxooxolan-3-ylidene]ethyl] acetate is sourced from PubChem (CID 11129253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).