[(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate

C16H28O6 — CID 135009666

IUPAC[(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate
SMILESC=CC[C@H](O)[C@@H](OC(C)C)[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H28O6/c1-7-8-12(18)14(20-10(2)3)15(21-11(4)17)13-9-19-16(5,6)22-13/h7,10,12-15,18H,1,8-9H2,2-6H3/t12-,13+,14+,15+/m0/s1
InChIKeyNKARQXSDTXGPEI-GBJTYRQASA-N
MW316.39 g/mol
LogP1.80
Rot. Bonds8

About [(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate

[(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate (PubChem CID 135009666) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is [(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate
PubChem CID135009666
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name[(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate
SMILESC=CC[C@H](O)[C@@H](OC(C)C)[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H28O6/c1-7-8-12(18)14(20-10(2)3)15(21-11(4)17)13-9-19-16(5,6)22-13/h7,10,12-15,18H,1,8-9H2,2-6H3/t12-,13+,14+,15+/m0/s1
InChIKeyNKARQXSDTXGPEI-GBJTYRQASA-N
XLogP1.80
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate?
The IUPAC name of [(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate (CID 135009666) is [(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate.
What is the SMILES notation for [(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate?
The canonical SMILES for [(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate is C=CC[C@H](O)[C@@H](OC(C)C)[C@H](OC(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate?
The InChIKey is NKARQXSDTXGPEI-GBJTYRQASA-N. The full InChI is InChI=1S/C16H28O6/c1-7-8-12(18)14(20-10(2)3)15(21-11(4)17)13-9-19-16(5,6)22-13/h7,10,12-15,18H,1,8-9H2,2-6H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of [(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate?
[(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate has a molecular weight of 316.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-propan-2-yloxyhex-5-enyl] acetate is sourced from PubChem (CID 135009666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).