ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate

C13H22O8 — CID 100993310

IUPACethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate
SMILESCCOC(=O)C[C@@]1(C)OC[C@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C13H22O8/c1-4-18-8(14)5-13(2)19-6-7-11(21-13)9(15)10(16)12(17-3)20-7/h7,9-12,15-16H,4-6H2,1-3H3/t7-,9-,10-,11-,12+,13+/m1/s1
InChIKeyLBWABYQPXDMWEC-KGEGPYLKSA-N
MW306.31 g/mol
LogP-0.84
Rot. Bonds4

About ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate

ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate (PubChem CID 100993310) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate
PubChem CID100993310
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Nameethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate
SMILESCCOC(=O)C[C@@]1(C)OC[C@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C13H22O8/c1-4-18-8(14)5-13(2)19-6-7-11(21-13)9(15)10(16)12(17-3)20-7/h7,9-12,15-16H,4-6H2,1-3H3/t7-,9-,10-,11-,12+,13+/m1/s1
InChIKeyLBWABYQPXDMWEC-KGEGPYLKSA-N
XLogP-0.84
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate
CID 100993325
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate
CID 88971732
ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate
CID 67888564
(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11004929
(6S,8S,8aS)-6-[(3R,4S,6R)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 70960078
(1R,6R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
CID 71171615
(1R,3S,4R,5R)-3-methoxy-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 102212263
(4aR,6R,7R,8R,8aS)-2,2-dimethyl-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 174939901
N-[(4aR,6R,7S,8S,8aR)-8-hydroxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7336741
[(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate
CID 88971725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate (CID 100993310) is ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate is CCOC(=O)C[C@@]1(C)OC[C@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O1.
What is the InChIKey of ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate?
The InChIKey is LBWABYQPXDMWEC-KGEGPYLKSA-N. The full InChI is InChI=1S/C13H22O8/c1-4-18-8(14)5-13(2)19-6-7-11(21-13)9(15)10(16)12(17-3)20-7/h7,9-12,15-16H,4-6H2,1-3H3/t7-,9-,10-,11-,12+,13+/m1/s1.
What are the key properties of ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate?
ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate has a molecular weight of 306.31 g/mol, XLogP of -0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate is sourced from PubChem (CID 100993310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).