trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

C22H28O4 — CID 57071187

IUPACtrans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C=C[C@H]1[C@@H](C(=O)OC2CCc3ccccc32)C1(C)C
InChIInChI=1S/C22H28O4/c1-21(2,3)26-18(23)13-11-16-19(22(16,4)5)20(24)25-17-12-10-14-8-6-7-9-15(14)17/h6-9,11,13,16-17,19H,10,12H2,1-5H3/t16-,17?,19-/m0/s1
InChIKeyBFCDMTUJAFVMSR-VBIIVCKISA-N
MW356.46 g/mol
LogP4.39
Rot. Bonds4

About trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 57071187) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID57071187
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Nametrans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C=C[C@H]1[C@@H](C(=O)OC2CCc3ccccc32)C1(C)C
InChIInChI=1S/C22H28O4/c1-21(2,3)26-18(23)13-11-16-19(22(16,4)5)20(24)25-17-12-10-14-8-6-7-9-15(14)17/h6-9,11,13,16-17,19H,10,12H2,1-5H3/t16-,17?,19-/m0/s1
InChIKeyBFCDMTUJAFVMSR-VBIIVCKISA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (CID 57071187) is trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C=C[C@H]1[C@@H](C(=O)OC2CCc3ccccc32)C1(C)C.
What is the InChIKey of trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is BFCDMTUJAFVMSR-VBIIVCKISA-N. The full InChI is InChI=1S/C22H28O4/c1-21(2,3)26-18(23)13-11-16-19(22(16,4)5)20(24)25-17-12-10-14-8-6-7-9-15(14)17/h6-9,11,13,16-17,19H,10,12H2,1-5H3/t16-,17?,19-/m0/s1.
What are the key properties of trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2,3-dihydro-1H-inden-1-yl (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 57071187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).