ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate

C22H34O8 — CID 10884421

IUPACethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)CC[C@H](OCOC)[C@@H]1CC[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C22H34O8/c1-3-28-22(25)21(24)18(23)10-12-19(29-15-26-2)20-11-9-17(30-20)14-27-13-16-7-5-4-6-8-16/h4-8,17-21,23-24H,3,9-15H2,1-2H3/t17-,18+,19-,20-,21-/m0/s1
InChIKeyLHQYXEQNSDXMTD-SSTJLMRISA-N
MW426.51 g/mol
LogP1.80
Rot. Bonds14

About ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate

ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate (PubChem CID 10884421) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate.

Molecular Properties

Compound Nameethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate
PubChem CID10884421
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Nameethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)CC[C@H](OCOC)[C@@H]1CC[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C22H34O8/c1-3-28-22(25)21(24)18(23)10-12-19(29-15-26-2)20-11-9-17(30-20)14-27-13-16-7-5-4-6-8-16/h4-8,17-21,23-24H,3,9-15H2,1-2H3/t17-,18+,19-,20-,21-/m0/s1
InChIKeyLHQYXEQNSDXMTD-SSTJLMRISA-N
XLogP1.80
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-2,3-dihydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 73056054
(1R)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]undecan-1-ol
CID 11545059
2-[[5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]-N,N-dipropylacetamide
CID 12888743
methyl 2-[5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 72501445
[(4R,5S,8R)-5,8-bis(methoxymethoxy)-8-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]-4-(phenylmethoxymethoxy)octoxy]-tert-butyl-dimethylsilane
CID 10652851
butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102144353
diethyl (2R,3R)-2-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutanedioate
CID 177392717
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
ethyl (2S,3R,4S)-2,3-bis(methoxymethoxy)-4-methyl-5-phenylmethoxypentanoate
CID 10595340
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
ethyl 6-(phenylmethoxymethyl)-5,6-dihydro-4H-oxazine-3-carboxylate
CID 129201855
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate?
The IUPAC name of ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate (CID 10884421) is ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate.
What is the SMILES notation for ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate?
The canonical SMILES for ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate is CCOC(=O)[C@@H](O)[C@H](O)CC[C@H](OCOC)[C@@H]1CC[C@@H](COCc2ccccc2)O1.
What is the InChIKey of ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate?
The InChIKey is LHQYXEQNSDXMTD-SSTJLMRISA-N. The full InChI is InChI=1S/C22H34O8/c1-3-28-22(25)21(24)18(23)10-12-19(29-15-26-2)20-11-9-17(30-20)14-27-13-16-7-5-4-6-8-16/h4-8,17-21,23-24H,3,9-15H2,1-2H3/t17-,18+,19-,20-,21-/m0/s1.
What are the key properties of ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate?
ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate has a molecular weight of 426.51 g/mol, XLogP of 1.80, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate is sourced from PubChem (CID 10884421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).