methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate

C18H34O7 — CID 134830572

IUPACmethyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate
SMILESCCOC(CC[C@](C)(O)[C@H]1CC[C@@](CC)([C@H](O)C(=O)OC)O1)OCC
InChIInChI=1S/C18H34O7/c1-6-18(15(19)16(20)22-5)12-9-13(25-18)17(4,21)11-10-14(23-7-2)24-8-3/h13-15,19,21H,6-12H2,1-5H3/t13-,15-,17+,18+/m1/s1
InChIKeyIEEYBZGTWMTNJO-WCZJQEMASA-N
MW362.46 g/mol
LogP1.78
Rot. Bonds11

About methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate

methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate (PubChem CID 134830572) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate
PubChem CID134830572
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Namemethyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate
SMILESCCOC(CC[C@](C)(O)[C@H]1CC[C@@](CC)([C@H](O)C(=O)OC)O1)OCC
InChIInChI=1S/C18H34O7/c1-6-18(15(19)16(20)22-5)12-9-13(25-18)17(4,21)11-10-14(23-7-2)24-8-3/h13-15,19,21H,6-12H2,1-5H3/t13-,15-,17+,18+/m1/s1
InChIKeyIEEYBZGTWMTNJO-WCZJQEMASA-N
XLogP1.78
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate (CID 134830572) is methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate is CCOC(CC[C@](C)(O)[C@H]1CC[C@@](CC)([C@H](O)C(=O)OC)O1)OCC.
What is the InChIKey of methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate?
The InChIKey is IEEYBZGTWMTNJO-WCZJQEMASA-N. The full InChI is InChI=1S/C18H34O7/c1-6-18(15(19)16(20)22-5)12-9-13(25-18)17(4,21)11-10-14(23-7-2)24-8-3/h13-15,19,21H,6-12H2,1-5H3/t13-,15-,17+,18+/m1/s1.
What are the key properties of methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate?
methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate has a molecular weight of 362.46 g/mol, XLogP of 1.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 134830572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).