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

C19H30O4 — CID 59761100

IUPACdimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate
SMILESCC[C@H](C)[C@H]1CC[C@H]2C(=C(C(=O)OC)C(=O)OC)CCC[C@]12C
InChIInChI=1S/C19H30O4/c1-6-12(2)14-9-10-15-13(8-7-11-19(14,15)3)16(17(20)22-4)18(21)23-5/h12,14-15H,6-11H2,1-5H3/t12-,14+,15-,19+/m0/s1
InChIKeyHNCAUJKASBQZKK-OUFKLWKOSA-N
MW322.45 g/mol
LogP3.89
Rot. Bonds4

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

dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate (PubChem CID 59761100) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate
PubChem CID59761100
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namedimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate
SMILESCC[C@H](C)[C@H]1CC[C@H]2C(=C(C(=O)OC)C(=O)OC)CCC[C@]12C
InChIInChI=1S/C19H30O4/c1-6-12(2)14-9-10-15-13(8-7-11-19(14,15)3)16(17(20)22-4)18(21)23-5/h12,14-15H,6-11H2,1-5H3/t12-,14+,15-,19+/m0/s1
InChIKeyHNCAUJKASBQZKK-OUFKLWKOSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate?
The IUPAC name of dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate (CID 59761100) is dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate is CC[C@H](C)[C@H]1CC[C@H]2C(=C(C(=O)OC)C(=O)OC)CCC[C@]12C.
What is the InChIKey of dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate?
The InChIKey is HNCAUJKASBQZKK-OUFKLWKOSA-N. The full InChI is InChI=1S/C19H30O4/c1-6-12(2)14-9-10-15-13(8-7-11-19(14,15)3)16(17(20)22-4)18(21)23-5/h12,14-15H,6-11H2,1-5H3/t12-,14+,15-,19+/m0/s1.
What are the key properties of dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate?
dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate has a molecular weight of 322.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,3aR,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]propanedioate is sourced from PubChem (CID 59761100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).