dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C21H35NO10 — CID 11102591

IUPACdimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C[C@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C21H35NO10/c1-20(2,3)32-19(26)22-12(18(25)28-7)8-11(17(24)27-6)9-13-15(23)16-14(10-29-13)30-21(4,5)31-16/h11-16,23H,8-10H2,1-7H3,(H,22,26)/t11-,12+,13-,14-,15-,16-/m1/s1
InChIKeyIAVIOPZIYTYFBT-JXEZDRHFSA-N
MW461.51 g/mol
LogP0.90
Rot. Bonds7

About dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 11102591) has the molecular formula C21H35NO10 and a molecular weight of 461.51 g/mol. Its IUPAC name is dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID11102591
Molecular FormulaC21H35NO10
Molecular Weight461.51 g/mol
Exact Mass461.23
IUPAC Namedimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C[C@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C21H35NO10/c1-20(2,3)32-19(26)22-12(18(25)28-7)8-11(17(24)27-6)9-13-15(23)16-14(10-29-13)30-21(4,5)31-16/h11-16,23H,8-10H2,1-7H3,(H,22,26)/t11-,12+,13-,14-,15-,16-/m1/s1
InChIKeyIAVIOPZIYTYFBT-JXEZDRHFSA-N
XLogP0.90
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate with MolForge

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Related Compounds

[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-butylcarbamate
CID 46881000
[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl] N-pentylcarbamate
CID 46881001
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[[(3aR,4S,6R,7aS)-6-methyl-2-oxo-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecane-7,15-dione
CID 70687716
2,3:5,9-Dianhydro-4-deoxy-3-C-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methoxy-3-oxopropyl]-7,8-O-(1-methylethylidene)-D-erythro-D-galacto-nonitol
CID 11597817
[(2R,3'S,3aR,6S,7R,7aR)-7-hydroxy-3'-[(2-methylpropan-2-yl)oxycarbonylamino]-2'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,5'-oxane]-6-yl] acetate
CID 11689880
methyl (2S)-3-[(1S,2R,6R,9R,11R)-11-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11691161
tert-butyl (2S)-3-[(2R,3aR,6R,7R,7aR)-6,7-dihydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54762769
tert-butyl (2S)-3-[(1S,2R,6R,9R,11R)-11-(hydroxymethyl)-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-11-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134944634
methyl (3aR,6R,7aR)-6-[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-4-yl]-1-hydroxybutan-2-yl]oxy-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153191
methyl (3aR,6S,7aR)-4-[(1R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 58153219
methyl (3aR,6S,7aR)-4-[(1R,2R)-2-[[(3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-methoxycarbonyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-yl]oxy]-1-hydroxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 58153222
4-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxycarbonylamino]-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(trimethylazaniumyl)pentanoate
CID 87646103

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 11102591) is dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is COC(=O)[C@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C[C@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is IAVIOPZIYTYFBT-JXEZDRHFSA-N. The full InChI is InChI=1S/C21H35NO10/c1-20(2,3)32-19(26)22-12(18(25)28-7)8-11(17(24)27-6)9-13-15(23)16-14(10-29-13)30-21(4,5)31-16/h11-16,23H,8-10H2,1-7H3,(H,22,26)/t11-,12+,13-,14-,15-,16-/m1/s1.
What are the key properties of dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 461.51 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-2-[[(3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 11102591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).