methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate

C14H24O5 — CID 70359939

IUPACmethyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1COC(C)(C)O[C@H]1O
InChIInChI=1S/C14H24O5/c1-14(2)18-10-11(13(16)19-14)8-6-4-5-7-9-12(15)17-3/h4,6,11,13,16H,5,7-10H2,1-3H3/t11-,13+/m0/s1
InChIKeySZOIMAAMFNGASP-WCQYABFASA-N
MW272.34 g/mol
LogP1.99
Rot. Bonds6

About methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate

methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate (PubChem CID 70359939) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate
PubChem CID70359939
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namemethyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1COC(C)(C)O[C@H]1O
InChIInChI=1S/C14H24O5/c1-14(2)18-10-11(13(16)19-14)8-6-4-5-7-9-12(15)17-3/h4,6,11,13,16H,5,7-10H2,1-3H3/t11-,13+/m0/s1
InChIKeySZOIMAAMFNGASP-WCQYABFASA-N
XLogP1.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate (CID 70359939) is methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1COC(C)(C)O[C@H]1O.
What is the InChIKey of methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate?
The InChIKey is SZOIMAAMFNGASP-WCQYABFASA-N. The full InChI is InChI=1S/C14H24O5/c1-14(2)18-10-11(13(16)19-14)8-6-4-5-7-9-12(15)17-3/h4,6,11,13,16H,5,7-10H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate?
methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate has a molecular weight of 272.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4R,5S)-4-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]hept-5-enoate is sourced from PubChem (CID 70359939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).