[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate

C17H28O5 — CID 45101610

IUPAC[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CCC)OC(=O)CC[C@@H](O)C=C
InChIInChI=1S/C17H28O5/c1-6-9-14(20-15(19)11-10-12(18)7-2)16-13(8-3)21-17(4,5)22-16/h7-8,12-14,16,18H,2-3,6,9-11H2,1,4-5H3/t12-,13-,14+,16-/m0/s1
InChIKeyUDWJNNYXYMMMIW-AYDFFVQHSA-N
MW312.41 g/mol
LogP2.73
Rot. Bonds9

About [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate

[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate (PubChem CID 45101610) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate
PubChem CID45101610
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CCC)OC(=O)CC[C@@H](O)C=C
InChIInChI=1S/C17H28O5/c1-6-9-14(20-15(19)11-10-12(18)7-2)16-13(8-3)21-17(4,5)22-16/h7-8,12-14,16,18H,2-3,6,9-11H2,1,4-5H3/t12-,13-,14+,16-/m0/s1
InChIKeyUDWJNNYXYMMMIW-AYDFFVQHSA-N
XLogP2.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate
CID 11415222
(3aR,4R,9R,10E,11aS)-9-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 45101611
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-hydroxyhex-5-enoate
CID 72708011
(3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 72708012
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] 4-oxohexanoate
CID 134833047
(3aR,9R,10E,11aS)-9-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134857148
(3aS,4S,9R,10E,11aR)-4-butyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135028051
[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate
CID 135028300
(3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135044036
4-Ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid
CID 174901492
[(1S)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
CID 10710233
methyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
CID 11015057

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate?
The IUPAC name of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate (CID 45101610) is [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate.
What is the SMILES notation for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate?
The canonical SMILES for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CCC)OC(=O)CC[C@@H](O)C=C.
What is the InChIKey of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate?
The InChIKey is UDWJNNYXYMMMIW-AYDFFVQHSA-N. The full InChI is InChI=1S/C17H28O5/c1-6-9-14(20-15(19)11-10-12(18)7-2)16-13(8-3)21-17(4,5)22-16/h7-8,12-14,16,18H,2-3,6,9-11H2,1,4-5H3/t12-,13-,14+,16-/m0/s1.
What are the key properties of [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate?
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate has a molecular weight of 312.41 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate is sourced from PubChem (CID 45101610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).