ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate

C23H38O8 — CID 161020063

IUPACethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate
SMILESC=C1C(C[C@@H]2O[C@H]3C[C@@H](O)[C@@H](CO)O[C@H]3[C@H](C)[C@H]2O)O[C@@H](CCC(=O)OCC)C[C@H]1C
InChIInChI=1S/C23H38O8/c1-5-28-21(26)7-6-15-8-12(2)13(3)17(29-15)10-18-22(27)14(4)23-19(30-18)9-16(25)20(11-24)31-23/h12,14-20,22-25,27H,3,5-11H2,1-2,4H3/t12-,14-,15+,16-,17?,18+,19+,20-,22-,23+/m1/s1
InChIKeyLXFRZORLOIFUOR-HEHXRLFRSA-N
MW442.55 g/mol
LogP1.34
Rot. Bonds7

About ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate

ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate (PubChem CID 161020063) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate
PubChem CID161020063
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Nameethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate
SMILESC=C1C(C[C@@H]2O[C@H]3C[C@@H](O)[C@@H](CO)O[C@H]3[C@H](C)[C@H]2O)O[C@@H](CCC(=O)OCC)C[C@H]1C
InChIInChI=1S/C23H38O8/c1-5-28-21(26)7-6-15-8-12(2)13(3)17(29-15)10-18-22(27)14(4)23-19(30-18)9-16(25)20(11-24)31-23/h12,14-20,22-25,27H,3,5-11H2,1-2,4H3/t12-,14-,15+,16-,17?,18+,19+,20-,22-,23+/m1/s1
InChIKeyLXFRZORLOIFUOR-HEHXRLFRSA-N
XLogP1.34
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate (CID 161020063) is ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate is C=C1C(C[C@@H]2O[C@H]3C[C@@H](O)[C@@H](CO)O[C@H]3[C@H](C)[C@H]2O)O[C@@H](CCC(=O)OCC)C[C@H]1C.
What is the InChIKey of ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate?
The InChIKey is LXFRZORLOIFUOR-HEHXRLFRSA-N. The full InChI is InChI=1S/C23H38O8/c1-5-28-21(26)7-6-15-8-12(2)13(3)17(29-15)10-18-22(27)14(4)23-19(30-18)9-16(25)20(11-24)31-23/h12,14-20,22-25,27H,3,5-11H2,1-2,4H3/t12-,14-,15+,16-,17?,18+,19+,20-,22-,23+/m1/s1.
What are the key properties of ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate?
ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate has a molecular weight of 442.55 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-3,7-dihydroxy-6-(hydroxymethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanoate is sourced from PubChem (CID 161020063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).