(5S,6R)-5,6-diacetyloxyoct-7-enoic acid

C12H18O6 — CID 23730463

IUPAC(5S,6R)-5,6-diacetyloxyoct-7-enoic acid
SMILESC=C[C@@H](OC(C)=O)[C@H](CCCC(=O)O)OC(C)=O
InChIInChI=1S/C12H18O6/c1-4-10(17-8(2)13)11(18-9(3)14)6-5-7-12(15)16/h4,10-11H,1,5-7H2,2-3H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyZDYHSFRVAHEEGW-MNOVXSKESA-N
MW258.27 g/mol
LogP1.29
Rot. Bonds8

About (5S,6R)-5,6-diacetyloxyoct-7-enoic acid

(5S,6R)-5,6-diacetyloxyoct-7-enoic acid (PubChem CID 23730463) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (5S,6R)-5,6-diacetyloxyoct-7-enoic acid.

Molecular Properties

Compound Name(5S,6R)-5,6-diacetyloxyoct-7-enoic acid
PubChem CID23730463
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(5S,6R)-5,6-diacetyloxyoct-7-enoic acid
SMILESC=C[C@@H](OC(C)=O)[C@H](CCCC(=O)O)OC(C)=O
InChIInChI=1S/C12H18O6/c1-4-10(17-8(2)13)11(18-9(3)14)6-5-7-12(15)16/h4,10-11H,1,5-7H2,2-3H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyZDYHSFRVAHEEGW-MNOVXSKESA-N
XLogP1.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-acetyloxyhept-6-enoate
CID 12813429
Methyl 4-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-yl)butanoate
CID 102475808
Ctk1C7303
CID 11435582
methyl (5S,6R)-5,6-dihydroxyoct-7-enoate
CID 23730577
3-[(2S,3R)-3-prop-2-enoxyoxan-2-yl]propanoic acid
CID 134917080
3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11788879
3-(5-Ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 72960831
4-[3-[(E)-non-1-enyl]oxiran-2-yl]butanoic acid
CID 20268743
4-(3-Non-1-enyloxiran-2-yl)butanoic acid
CID 54034613
Propyl 4,5-diacetyloxyhept-6-enoate
CID 57163892
2-Methylidene-5-(2-methylprop-2-enoyloxy)heptanoic acid
CID 57189572
(3-Dec-9-enoyloxy-2-hydroxypropyl) 5-hydroxydodecanoate
CID 57914680

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5,6-diacetyloxyoct-7-enoic acid?
The IUPAC name of (5S,6R)-5,6-diacetyloxyoct-7-enoic acid (CID 23730463) is (5S,6R)-5,6-diacetyloxyoct-7-enoic acid.
What is the SMILES notation for (5S,6R)-5,6-diacetyloxyoct-7-enoic acid?
The canonical SMILES for (5S,6R)-5,6-diacetyloxyoct-7-enoic acid is C=C[C@@H](OC(C)=O)[C@H](CCCC(=O)O)OC(C)=O.
What is the InChIKey of (5S,6R)-5,6-diacetyloxyoct-7-enoic acid?
The InChIKey is ZDYHSFRVAHEEGW-MNOVXSKESA-N. The full InChI is InChI=1S/C12H18O6/c1-4-10(17-8(2)13)11(18-9(3)14)6-5-7-12(15)16/h4,10-11H,1,5-7H2,2-3H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of (5S,6R)-5,6-diacetyloxyoct-7-enoic acid?
(5S,6R)-5,6-diacetyloxyoct-7-enoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5,6-diacetyloxyoct-7-enoic acid is sourced from PubChem (CID 23730463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).