(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride

C113H175ClN4O26 — CID 162214472

IUPAC(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride
SMILESC.CCC(=O)Cl.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OC(=O)CC)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OC(=O)CC)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OC(=O)CC)c1ccc2c(c1)OCCO2.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/3C27H41NO5.C24H37NO4.C4H6O6.C3H5ClO.CH4/c3*1-3-5-6-7-8-11-23(29)18-22(20-28-14-9-10-15-28)27(33-26(30)4-2)21-12-13-24-25(19-21)32-17-16-31-24;1-2-3-4-5-6-9-21(26)16-20(18-25-12-7-8-13-25)24(27)19-10-11-22-23(17-19)29-15-14-28-22;5-1(3(7)8)2(6)4(9)10;1-2-3(4)5;/h3*12-13,19,22,27H,3-11,14-18,20H2,1-2H3;10-11,17,20,24,27H,2-9,12-16,18H2,1H3;1-2,5-6H,(H,7,8)(H,9,10);2H2,1H3;1H4/t3*22-,27-;20-,24-;1-,2-;;/m11110../s1
InChIKeyFBZMGUSUTWDTFA-RRECEFRDSA-N
MW2041.10 g/mol
LogP20.65
Rot. Bonds58

About (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride

(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride (PubChem CID 162214472) has the molecular formula C113H175ClN4O26 and a molecular weight of 2041.10 g/mol. Its IUPAC name is (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride.

Molecular Properties

Compound Name(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride
PubChem CID162214472
Molecular FormulaC113H175ClN4O26
Molecular Weight2041.10 g/mol
Exact Mass2039.22
IUPAC Name(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride
SMILESC.CCC(=O)Cl.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OC(=O)CC)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OC(=O)CC)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OC(=O)CC)c1ccc2c(c1)OCCO2.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/3C27H41NO5.C24H37NO4.C4H6O6.C3H5ClO.CH4/c3*1-3-5-6-7-8-11-23(29)18-22(20-28-14-9-10-15-28)27(33-26(30)4-2)21-12-13-24-25(19-21)32-17-16-31-24;1-2-3-4-5-6-9-21(26)16-20(18-25-12-7-8-13-25)24(27)19-10-11-22-23(17-19)29-15-14-28-22;5-1(3(7)8)2(6)4(9)10;1-2-3(4)5;/h3*12-13,19,22,27H,3-11,14-18,20H2,1-2H3;10-11,17,20,24,27H,2-9,12-16,18H2,1H3;1-2,5-6H,(H,7,8)(H,9,10);2H2,1H3;1H4/t3*22-,27-;20-,24-;1-,2-;;/m11110../s1
InChIKeyFBZMGUSUTWDTFA-RRECEFRDSA-N
XLogP20.65
TPSA386.34 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds58
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002041.10
LogP ≤ 520.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Related Compounds

5-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]-5-oxopentanoic acid
CID 159379837
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-[[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]undecan-4-one
CID 58335988
[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 161306223
[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate
CID 158677812
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione
CID 90937894
(6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione
CID 58336043
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate
CID 170204308
(4R,5S)-1-(3,4-dichlorophenoxy)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-(pyrrolidin-1-ylmethyl)pentan-2-one
CID 58336126
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 166768187
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate
CID 153357423
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate
CID 153357467

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride?
The IUPAC name of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride (CID 162214472) is (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride.
What is the SMILES notation for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride?
The canonical SMILES for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride is C.CCC(=O)Cl.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OC(=O)CC)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OC(=O)CC)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)C[C@H](CN1CCCC1)[C@H](OC(=O)CC)c1ccc2c(c1)OCCO2.O=C(O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride?
The InChIKey is FBZMGUSUTWDTFA-RRECEFRDSA-N. The full InChI is InChI=1S/3C27H41NO5.C24H37NO4.C4H6O6.C3H5ClO.CH4/c3*1-3-5-6-7-8-11-23(29)18-22(20-28-14-9-10-15-28)27(33-26(30)4-2)21-12-13-24-25(19-21)32-17-16-31-24;1-2-3-4-5-6-9-21(26)16-20(18-25-12-7-8-13-25)24(27)19-10-11-22-23(17-19)29-15-14-28-22;5-1(3(7)8)2(6)4(9)10;1-2-3(4)5;/h3*12-13,19,22,27H,3-11,14-18,20H2,1-2H3;10-11,17,20,24,27H,2-9,12-16,18H2,1H3;1-2,5-6H,(H,7,8)(H,9,10);2H2,1H3;1H4/t3*22-,27-;20-,24-;1-,2-;;/m11110../s1.
What are the key properties of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride?
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride has a molecular weight of 2041.10 g/mol, XLogP of 20.65, 58 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-2-(pyrrolidin-1-ylmethyl)undecan-4-one;tris([(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecyl] propanoate);(2S,3S)-2,3-dihydroxybutanedioic acid;methane;propanoyl chloride is sourced from PubChem (CID 162214472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).