ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate

C19H34O7 — CID 134974932

IUPACethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate
SMILESCCCC[C@]1([C@@H]2COC(C)(C)O2)CCC(O)C(O)(CCC(=O)OCC)O1
InChIInChI=1S/C19H34O7/c1-5-7-10-18(15-13-24-17(3,4)25-15)11-8-14(20)19(22,26-18)12-9-16(21)23-6-2/h14-15,20,22H,5-13H2,1-4H3/t14?,15-,18+,19?/m0/s1
InChIKeyUZTAPHJYUCZCEE-CUCAAIEXSA-N
MW374.47 g/mol
LogP2.27
Rot. Bonds8

About ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate

ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate (PubChem CID 134974932) has the molecular formula C19H34O7 and a molecular weight of 374.47 g/mol. Its IUPAC name is ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate
PubChem CID134974932
Molecular FormulaC19H34O7
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Nameethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate
SMILESCCCC[C@]1([C@@H]2COC(C)(C)O2)CCC(O)C(O)(CCC(=O)OCC)O1
InChIInChI=1S/C19H34O7/c1-5-7-10-18(15-13-24-17(3,4)25-15)11-8-14(20)19(22,26-18)12-9-16(21)23-6-2/h14-15,20,22H,5-13H2,1-4H3/t14?,15-,18+,19?/m0/s1
InChIKeyUZTAPHJYUCZCEE-CUCAAIEXSA-N
XLogP2.27
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate?
The IUPAC name of ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate (CID 134974932) is ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate is CCCC[C@]1([C@@H]2COC(C)(C)O2)CCC(O)C(O)(CCC(=O)OCC)O1.
What is the InChIKey of ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate?
The InChIKey is UZTAPHJYUCZCEE-CUCAAIEXSA-N. The full InChI is InChI=1S/C19H34O7/c1-5-7-10-18(15-13-24-17(3,4)25-15)11-8-14(20)19(22,26-18)12-9-16(21)23-6-2/h14-15,20,22H,5-13H2,1-4H3/t14?,15-,18+,19?/m0/s1.
What are the key properties of ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate?
ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate has a molecular weight of 374.47 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate is sourced from PubChem (CID 134974932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).