ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate

C23H30O4 — CID 10937547

IUPACethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(C(=O)COCc2ccccc2)CC2C=CC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C23H30O4/c1-4-27-21(25)23(13-19-12-8-9-17(2)22(19,3)16-23)20(24)15-26-14-18-10-6-5-7-11-18/h5-8,10-12,17,19H,4,9,13-16H2,1-3H3/t17-,19?,22+,23?/m0/s1
InChIKeyHKAGLXVKHCLSLG-KALYMBDESA-N
MW370.49 g/mol
LogP4.33
Rot. Bonds7

About ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate

ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate (PubChem CID 10937547) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate
PubChem CID10937547
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Nameethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(C(=O)COCc2ccccc2)CC2C=CC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C23H30O4/c1-4-27-21(25)23(13-19-12-8-9-17(2)22(19,3)16-23)20(24)15-26-14-18-10-6-5-7-11-18/h5-8,10-12,17,19H,4,9,13-16H2,1-3H3/t17-,19?,22+,23?/m0/s1
InChIKeyHKAGLXVKHCLSLG-KALYMBDESA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate (CID 10937547) is ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate is CCOC(=O)C1(C(=O)COCc2ccccc2)CC2C=CC[C@H](C)[C@@]2(C)C1.
What is the InChIKey of ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate?
The InChIKey is HKAGLXVKHCLSLG-KALYMBDESA-N. The full InChI is InChI=1S/C23H30O4/c1-4-27-21(25)23(13-19-12-8-9-17(2)22(19,3)16-23)20(24)15-26-14-18-10-6-5-7-11-18/h5-8,10-12,17,19H,4,9,13-16H2,1-3H3/t17-,19?,22+,23?/m0/s1.
What are the key properties of ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate?
ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,7aR)-7,7a-dimethyl-2-(2-phenylmethoxyacetyl)-3,3a,6,7-tetrahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 10937547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).