2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid

C21H36O5 — CID 163046874

IUPAC2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid
SMILESCCC(/C=C/C(C)=O)C[C@H](C)C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C21H36O5/c1-6-17(10-9-16(5)22)11-15(4)13-21(8-3)14-18(7-2)19(25-26-21)12-20(23)24/h9-10,15,17-19H,6-8,11-14H2,1-5H3,(H,23,24)/b10-9+/t15-,17?,18-,19-,21+/m0/s1
InChIKeyHFHDSLLYEQXICI-OXGGVUEMSA-N
MW368.51 g/mol
LogP4.94
Rot. Bonds11

About 2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid

2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid (PubChem CID 163046874) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid
PubChem CID163046874
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid
SMILESCCC(/C=C/C(C)=O)C[C@H](C)C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C21H36O5/c1-6-17(10-9-16(5)22)11-15(4)13-21(8-3)14-18(7-2)19(25-26-21)12-20(23)24/h9-10,15,17-19H,6-8,11-14H2,1-5H3,(H,23,24)/b10-9+/t15-,17?,18-,19-,21+/m0/s1
InChIKeyHFHDSLLYEQXICI-OXGGVUEMSA-N
XLogP4.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 10450815
CID 10450815
CID 44584191
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CID 21600069
CID 21600069
CID 46886694
CID 46886694
CID 46850184
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CID 10428242
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CID 10002487
CID 10002487
CID 10383392
CID 10383392

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid (CID 163046874) is 2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid is CCC(/C=C/C(C)=O)C[C@H](C)C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1.
What is the InChIKey of 2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid?
The InChIKey is HFHDSLLYEQXICI-OXGGVUEMSA-N. The full InChI is InChI=1S/C21H36O5/c1-6-17(10-9-16(5)22)11-15(4)13-21(8-3)14-18(7-2)19(25-26-21)12-20(23)24/h9-10,15,17-19H,6-8,11-14H2,1-5H3,(H,23,24)/b10-9+/t15-,17?,18-,19-,21+/m0/s1.
What are the key properties of 2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid?
2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid has a molecular weight of 368.51 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,6R)-4,6-diethyl-6-[(E,2S,4S)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid is sourced from PubChem (CID 163046874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).