methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate

C19H24O9 — CID 67540516

IUPACmethyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate
SMILESCOC(=O)[C@]1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C19H24O9/c1-11(20)25-15-14(21)13(10-24-9-12-7-5-4-6-8-12)26-17-16(15)27-19(2,28-17)18(22)23-3/h4-8,13-17,21H,9-10H2,1-3H3/t13-,14-,15+,16-,17-,19+/m1/s1
InChIKeyQOMRTZVALUBILP-ZXDRVLLCSA-N
MW396.39 g/mol
LogP0.53
Rot. Bonds6

About methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate

methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate (PubChem CID 67540516) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate
PubChem CID67540516
Molecular FormulaC19H24O9
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Namemethyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate
SMILESCOC(=O)[C@]1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C19H24O9/c1-11(20)25-15-14(21)13(10-24-9-12-7-5-4-6-8-12)26-17-16(15)27-19(2,28-17)18(22)23-3/h4-8,13-17,21H,9-10H2,1-3H3/t13-,14-,15+,16-,17-,19+/m1/s1
InChIKeyQOMRTZVALUBILP-ZXDRVLLCSA-N
XLogP0.53
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate with MolForge

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Related Compounds

methyl (3aR,5S,6R)-7-acetyloxy-6-[(2S,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate
CID 89041394
[(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 122216735
[(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11285509
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate
CID 11798000
[(2R,3S,4S,5S,6R)-3-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 25228408
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 134277145
methyl (2S,3R,4R)-3-hydroxy-4-(phenylmethoxymethyl)oxetane-2-carboxylate
CID 15546087
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] acetate
CID 10462678
[(2S,3aR,5R,6R,7S,7aR)-2-[[(2R,3R,4R,5R)-5-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102180543
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?
The IUPAC name of methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate (CID 67540516) is methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate is COC(=O)[C@]1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OC(C)=O)[C@H]2O1.
What is the InChIKey of methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?
The InChIKey is QOMRTZVALUBILP-ZXDRVLLCSA-N. The full InChI is InChI=1S/C19H24O9/c1-11(20)25-15-14(21)13(10-24-9-12-7-5-4-6-8-12)26-17-16(15)27-19(2,28-17)18(22)23-3/h4-8,13-17,21H,9-10H2,1-3H3/t13-,14-,15+,16-,17-,19+/m1/s1.
What are the key properties of methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?
methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,5R,6R,7S,7aR)-7-acetyloxy-6-hydroxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate is sourced from PubChem (CID 67540516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).