methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate

C19H30O5 — CID 70525582

IUPACmethyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCCCCC(C)(C)CC=C(O)[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1C(=O)OC
InChIInChI=1S/C19H30O5/c1-5-6-8-19(2,3)9-7-14(20)17-12-11-16(21)24-15(12)10-13(17)18(22)23-4/h7,12-13,15,17,20H,5-6,8-11H2,1-4H3/t12-,13-,15+,17-/m0/s1
InChIKeyUPKOZHMARGELOB-LBEHMCEESA-N
MW338.44 g/mol
LogP3.78
Rot. Bonds7

About methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate

methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (PubChem CID 70525582) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
PubChem CID70525582
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namemethyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCCCCC(C)(C)CC=C(O)[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1C(=O)OC
InChIInChI=1S/C19H30O5/c1-5-6-8-19(2,3)9-7-14(20)17-12-11-16(21)24-15(12)10-13(17)18(22)23-4/h7,12-13,15,17,20H,5-6,8-11H2,1-4H3/t12-,13-,15+,17-/m0/s1
InChIKeyUPKOZHMARGELOB-LBEHMCEESA-N
XLogP3.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The IUPAC name of methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (CID 70525582) is methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.
What is the SMILES notation for methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The canonical SMILES for methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is CCCCC(C)(C)CC=C(O)[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The InChIKey is UPKOZHMARGELOB-LBEHMCEESA-N. The full InChI is InChI=1S/C19H30O5/c1-5-6-8-19(2,3)9-7-14(20)17-12-11-16(21)24-15(12)10-13(17)18(22)23-4/h7,12-13,15,17,20H,5-6,8-11H2,1-4H3/t12-,13-,15+,17-/m0/s1.
What are the key properties of methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate has a molecular weight of 338.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,5S,6aR)-4-(1-hydroxy-4,4-dimethyloct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is sourced from PubChem (CID 70525582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).