methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate

C28H52O8 — CID 89021950

IUPACmethyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
SMILESC=CC[C@]1([C@H](O)C(=O)OC)OC(COCCCC)[C@@H](OCCCC)C(OCCCC)C1OCCCC
InChIInChI=1S/C28H52O8/c1-7-12-17-32-21-22-23(33-18-13-8-2)24(34-19-14-9-3)26(35-20-15-10-4)28(36-22,16-11-5)25(29)27(30)31-6/h11,22-26,29H,5,7-10,12-21H2,1-4,6H3/t22?,23-,24?,25-,26?,28-/m1/s1
InChIKeyQWHKAOIAZGDQOV-ADKAAEQSSA-N
MW516.72 g/mol
LogP4.61
Rot. Bonds21

About methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate

methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate (PubChem CID 89021950) has the molecular formula C28H52O8 and a molecular weight of 516.72 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
PubChem CID89021950
Molecular FormulaC28H52O8
Molecular Weight516.72 g/mol
Exact Mass516.37
IUPAC Namemethyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
SMILESC=CC[C@]1([C@H](O)C(=O)OC)OC(COCCCC)[C@@H](OCCCC)C(OCCCC)C1OCCCC
InChIInChI=1S/C28H52O8/c1-7-12-17-32-21-22-23(33-18-13-8-2)24(34-19-14-9-3)26(35-20-15-10-4)28(36-22,16-11-5)25(29)27(30)31-6/h11,22-26,29H,5,7-10,12-21H2,1-4,6H3/t22?,23-,24?,25-,26?,28-/m1/s1
InChIKeyQWHKAOIAZGDQOV-ADKAAEQSSA-N
XLogP4.61
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
The IUPAC name of methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate (CID 89021950) is methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate is C=CC[C@]1([C@H](O)C(=O)OC)OC(COCCCC)[C@@H](OCCCC)C(OCCCC)C1OCCCC.
What is the InChIKey of methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
The InChIKey is QWHKAOIAZGDQOV-ADKAAEQSSA-N. The full InChI is InChI=1S/C28H52O8/c1-7-12-17-32-21-22-23(33-18-13-8-2)24(34-19-14-9-3)26(35-20-15-10-4)28(36-22,16-11-5)25(29)27(30)31-6/h11,22-26,29H,5,7-10,12-21H2,1-4,6H3/t22?,23-,24?,25-,26?,28-/m1/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate has a molecular weight of 516.72 g/mol, XLogP of 4.61, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate is sourced from PubChem (CID 89021950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).