ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate

C27H52O7 — CID 71088532

IUPACethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
SMILESCCCCOC[C@H]1O[C@@](C)(CC(=O)OCC)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C27H52O7/c1-7-12-16-29-21-22-24(31-17-13-8-2)25(32-18-14-9-3)26(33-19-15-10-4)27(6,34-22)20-23(28)30-11-5/h22,24-26H,7-21H2,1-6H3/t22-,24-,25+,26+,27+/m1/s1
InChIKeyHDVRIEQTFLHJEL-OSXMURCFSA-N
MW488.71 g/mol
LogP5.47
Rot. Bonds20

About ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate

ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate (PubChem CID 71088532) has the molecular formula C27H52O7 and a molecular weight of 488.71 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
PubChem CID71088532
Molecular FormulaC27H52O7
Molecular Weight488.71 g/mol
Exact Mass488.37
IUPAC Nameethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
SMILESCCCCOC[C@H]1O[C@@](C)(CC(=O)OCC)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C27H52O7/c1-7-12-16-29-21-22-24(31-17-13-8-2)25(32-18-14-9-3)26(33-19-15-10-4)27(6,34-22)20-23(28)30-11-5/h22,24-26H,7-21H2,1-6H3/t22-,24-,25+,26+,27+/m1/s1
InChIKeyHDVRIEQTFLHJEL-OSXMURCFSA-N
XLogP5.47
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate (CID 71088532) is ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate is CCCCOC[C@H]1O[C@@](C)(CC(=O)OCC)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate?
The InChIKey is HDVRIEQTFLHJEL-OSXMURCFSA-N. The full InChI is InChI=1S/C27H52O7/c1-7-12-16-29-21-22-24(31-17-13-8-2)25(32-18-14-9-3)26(33-19-15-10-4)27(6,34-22)20-23(28)30-11-5/h22,24-26H,7-21H2,1-6H3/t22-,24-,25+,26+,27+/m1/s1.
What are the key properties of ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate?
ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate has a molecular weight of 488.71 g/mol, XLogP of 5.47, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate is sourced from PubChem (CID 71088532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).