(2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole

C33H34N2O10 — CID 67107796

IUPAC(2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
SMILESCOc1ccc2c(c1OC)CCCC2C1=NCCN1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C15H20N2O2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-18-13-7-6-10-11(14(13)19-2)4-3-5-12(10)15-16-8-9-17-15/h1-10,13-14H,(H,19,20)(H,21,22);6-7,12H,3-5,8-9H2,1-2H3,(H,16,17)/t13-,14-;/m0./s1
InChIKeyYROYSOWMVGPUSK-IODNYQNNSA-N
MW618.64 g/mol
LogP3.73
Rot. Bonds10

About (2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole

(2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole (PubChem CID 67107796) has the molecular formula C33H34N2O10 and a molecular weight of 618.64 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
PubChem CID67107796
Molecular FormulaC33H34N2O10
Molecular Weight618.64 g/mol
Exact Mass618.22
IUPAC Name(2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
SMILESCOc1ccc2c(c1OC)CCCC2C1=NCCN1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C15H20N2O2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-18-13-7-6-10-11(14(13)19-2)4-3-5-12(10)15-16-8-9-17-15/h1-10,13-14H,(H,19,20)(H,21,22);6-7,12H,3-5,8-9H2,1-2H3,(H,16,17)/t13-,14-;/m0./s1
InChIKeyYROYSOWMVGPUSK-IODNYQNNSA-N
XLogP3.73
TPSA170.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.64
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole (CID 67107796) is (2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole is COc1ccc2c(c1OC)CCCC2C1=NCCN1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole?
The InChIKey is YROYSOWMVGPUSK-IODNYQNNSA-N. The full InChI is InChI=1S/C18H14O8.C15H20N2O2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-18-13-7-6-10-11(14(13)19-2)4-3-5-12(10)15-16-8-9-17-15/h1-10,13-14H,(H,19,20)(H,21,22);6-7,12H,3-5,8-9H2,1-2H3,(H,16,17)/t13-,14-;/m0./s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole?
(2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole has a molecular weight of 618.64 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 67107796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).