[(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate

C23H25N3O17 — CID 91867175

IUPAC[(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate
SMILESC=C1CCC(=O)N1OC(=O)OC[C@@H]1OC(OC)[C@H](OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H25N3O17/c1-10-3-4-12(27)24(10)41-21(33)37-9-11-18(39-22(34)42-25-13(28)5-6-14(25)29)17(32)19(20(36-2)38-11)40-23(35)43-26-15(30)7-8-16(26)31/h11,17-20,32H,1,3-9H2,2H3/t11-,17?,18?,19+,20?/m0/s1
InChIKeyBDYPBGQAWWRZHU-JDSMNCSHSA-N
MW615.46 g/mol
LogP-0.91
Rot. Bonds8

About [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate

[(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate (PubChem CID 91867175) has the molecular formula C23H25N3O17 and a molecular weight of 615.46 g/mol. Its IUPAC name is [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name[(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate
PubChem CID91867175
Molecular FormulaC23H25N3O17
Molecular Weight615.46 g/mol
Exact Mass615.12
IUPAC Name[(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate
SMILESC=C1CCC(=O)N1OC(=O)OC[C@@H]1OC(OC)[C@H](OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H25N3O17/c1-10-3-4-12(27)24(10)41-21(33)37-9-11-18(39-22(34)42-25-13(28)5-6-14(25)29)17(32)19(20(36-2)38-11)40-23(35)43-26-15(30)7-8-16(26)31/h11,17-20,32H,1,3-9H2,2H3/t11-,17?,18?,19+,20?/m0/s1
InChIKeyBDYPBGQAWWRZHU-JDSMNCSHSA-N
XLogP-0.91
TPSA240.35 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.46
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate?
The IUPAC name of [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate (CID 91867175) is [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate?
The canonical SMILES for [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate is C=C1CCC(=O)N1OC(=O)OC[C@@H]1OC(OC)[C@H](OC(=O)ON2C(=O)CCC2=O)C(O)C1OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate?
The InChIKey is BDYPBGQAWWRZHU-JDSMNCSHSA-N. The full InChI is InChI=1S/C23H25N3O17/c1-10-3-4-12(27)24(10)41-21(33)37-9-11-18(39-22(34)42-25-13(28)5-6-14(25)29)17(32)19(20(36-2)38-11)40-23(35)43-26-15(30)7-8-16(26)31/h11,17-20,32H,1,3-9H2,2H3/t11-,17?,18?,19+,20?/m0/s1.
What are the key properties of [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate?
[(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate has a molecular weight of 615.46 g/mol, XLogP of -0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-3,5-bis[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy]-4-hydroxy-6-methoxyoxan-2-yl]methyl (2-methylidene-5-oxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 91867175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).