dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate

C21H33NO4 — CID 25111838

IUPACdipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)[C@@]1(C#N)C[C@H]2CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C21H33NO4/c1-13(2)25-18(23)17(19(24)26-14(3)4)21(12-22)10-16-9-7-8-15(5)20(16,6)11-21/h13-17H,7-11H2,1-6H3/t15-,16+,20+,21-/m0/s1
InChIKeyDCRCPCKJVYPNRQ-HDIOYNLWSA-N
MW363.50 g/mol
LogP4.25
Rot. Bonds5

About dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate

dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate (PubChem CID 25111838) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate
PubChem CID25111838
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Namedipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)[C@@]1(C#N)C[C@H]2CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C21H33NO4/c1-13(2)25-18(23)17(19(24)26-14(3)4)21(12-22)10-16-9-7-8-15(5)20(16,6)11-21/h13-17H,7-11H2,1-6H3/t15-,16+,20+,21-/m0/s1
InChIKeyDCRCPCKJVYPNRQ-HDIOYNLWSA-N
XLogP4.25
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate (CID 25111838) is dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)[C@@]1(C#N)C[C@H]2CCC[C@H](C)[C@@]2(C)C1.
What is the InChIKey of dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate?
The InChIKey is DCRCPCKJVYPNRQ-HDIOYNLWSA-N. The full InChI is InChI=1S/C21H33NO4/c1-13(2)25-18(23)17(19(24)26-14(3)4)21(12-22)10-16-9-7-8-15(5)20(16,6)11-21/h13-17H,7-11H2,1-6H3/t15-,16+,20+,21-/m0/s1.
What are the key properties of dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate?
dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate has a molecular weight of 363.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(2R,3aR,7S,7aR)-2-cyano-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-1H-inden-2-yl]propanedioate is sourced from PubChem (CID 25111838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).