(3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid

C21H33BN2O6 — CID 174106402

IUPAC(3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid
SMILESCC1(C)[C@@H]2C[C@H]3OB(CCC[C@]45CCN[C@H]4CN(C(=O)O)[C@@H]5C(=O)O)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C21H33BN2O6/c1-19(2)12-9-13(19)20(3)15(10-12)29-22(30-20)7-4-5-21-6-8-23-14(21)11-24(18(27)28)16(21)17(25)26/h12-16,23H,4-11H2,1-3H3,(H,25,26)(H,27,28)/t12-,13-,14-,15+,16+,20-,21-/m0/s1
InChIKeyUPABBILCLXLQBG-KHTLSARHSA-N
MW420.32 g/mol
LogP2.29
Rot. Bonds5

About (3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid

(3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid (PubChem CID 174106402) has the molecular formula C21H33BN2O6 and a molecular weight of 420.32 g/mol. Its IUPAC name is (3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid
PubChem CID174106402
Molecular FormulaC21H33BN2O6
Molecular Weight420.32 g/mol
Exact Mass420.24
IUPAC Name(3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid
SMILESCC1(C)[C@@H]2C[C@H]3OB(CCC[C@]45CCN[C@H]4CN(C(=O)O)[C@@H]5C(=O)O)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C21H33BN2O6/c1-19(2)12-9-13(19)20(3)15(10-12)29-22(30-20)7-4-5-21-6-8-23-14(21)11-24(18(27)28)16(21)17(25)26/h12-16,23H,4-11H2,1-3H3,(H,25,26)(H,27,28)/t12-,13-,14-,15+,16+,20-,21-/m0/s1
InChIKeyUPABBILCLXLQBG-KHTLSARHSA-N
XLogP2.29
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid with MolForge

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Related Compounds

(3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid
CID 174106392
(2S,3R)-3-methyl-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793077
(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793309
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 143786473
(3aR,6aR)-5-[(2S)-pyrrolidine-2-carbonyl]-3a-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,3,4,6-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-6a-carboxylic acid
CID 162781677
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297
4,4-dimethyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-3-one
CID 149483739
2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid
CID 134903476
3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid
CID 134903261
2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 91667190

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid?
The IUPAC name of (3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid (CID 174106402) is (3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid.
What is the SMILES notation for (3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid?
The canonical SMILES for (3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid is CC1(C)[C@@H]2C[C@H]3OB(CCC[C@]45CCN[C@H]4CN(C(=O)O)[C@@H]5C(=O)O)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid?
The InChIKey is UPABBILCLXLQBG-KHTLSARHSA-N. The full InChI is InChI=1S/C21H33BN2O6/c1-19(2)12-9-13(19)20(3)15(10-12)29-22(30-20)7-4-5-21-6-8-23-14(21)11-24(18(27)28)16(21)17(25)26/h12-16,23H,4-11H2,1-3H3,(H,25,26)(H,27,28)/t12-,13-,14-,15+,16+,20-,21-/m0/s1.
What are the key properties of (3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid?
(3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid has a molecular weight of 420.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid is sourced from PubChem (CID 174106402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).