methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate

C20H34O6 — CID 10992296

IUPACmethyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@](C)(CCC(=O)C(C)(C)CCCC(C)=O)OO1
InChIInChI=1S/C20H34O6/c1-14(21)8-7-11-19(3,4)17(22)10-13-20(5)12-9-16(25-26-20)15(2)18(23)24-6/h15-16H,7-13H2,1-6H3/t15-,16-,20+/m0/s1
InChIKeyOQQQVWCMVDRPGR-TWOQFEAHSA-N
MW370.49 g/mol
LogP3.80
Rot. Bonds10

About methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate

methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate (PubChem CID 10992296) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate
PubChem CID10992296
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Namemethyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@](C)(CCC(=O)C(C)(C)CCCC(C)=O)OO1
InChIInChI=1S/C20H34O6/c1-14(21)8-7-11-19(3,4)17(22)10-13-20(5)12-9-16(25-26-20)15(2)18(23)24-6/h15-16H,7-13H2,1-6H3/t15-,16-,20+/m0/s1
InChIKeyOQQQVWCMVDRPGR-TWOQFEAHSA-N
XLogP3.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate (CID 10992296) is methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@](C)(CCC(=O)C(C)(C)CCCC(C)=O)OO1.
What is the InChIKey of methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate?
The InChIKey is OQQQVWCMVDRPGR-TWOQFEAHSA-N. The full InChI is InChI=1S/C20H34O6/c1-14(21)8-7-11-19(3,4)17(22)10-13-20(5)12-9-16(25-26-20)15(2)18(23)24-6/h15-16H,7-13H2,1-6H3/t15-,16-,20+/m0/s1.
What are the key properties of methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate?
methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate has a molecular weight of 370.49 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate is sourced from PubChem (CID 10992296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).