4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid

C20H27NO4 — CID 154781207

IUPAC4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid
SMILESCC1(C)CCc2ccccc2C(NC(=O)C2(C(=O)O)CCOCC2)C1
InChIInChI=1S/C20H27NO4/c1-19(2)8-7-14-5-3-4-6-15(14)16(13-19)21-17(22)20(18(23)24)9-11-25-12-10-20/h3-6,16H,7-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyDSSFWYXBFOGLCS-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.09
Rot. Bonds3

About 4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid

4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid (PubChem CID 154781207) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid
PubChem CID154781207
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid
SMILESCC1(C)CCc2ccccc2C(NC(=O)C2(C(=O)O)CCOCC2)C1
InChIInChI=1S/C20H27NO4/c1-19(2)8-7-14-5-3-4-6-15(14)16(13-19)21-17(22)20(18(23)24)9-11-25-12-10-20/h3-6,16H,7-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyDSSFWYXBFOGLCS-UHFFFAOYSA-N
XLogP3.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122013267
N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide
CID 124734938
4-(aminomethyl)-N-(2,3-dihydro-1H-inden-1-yl)oxane-4-carboxamide;hydrochloride
CID 120920314
(2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 129432640
3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)oxetane-3-carboxamide
CID 146022448
1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
CID 154849412
N-[(1R)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-2-methylpropanamide
CID 137458482
5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine
CID 164640894
5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 124884996
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120541706
4-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]oxan-4-ol
CID 81131273
4-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]oxane-4-carboxamide
CID 103950748

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid (CID 154781207) is 4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid is CC1(C)CCc2ccccc2C(NC(=O)C2(C(=O)O)CCOCC2)C1.
What is the InChIKey of 4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid?
The InChIKey is DSSFWYXBFOGLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-19(2)8-7-14-5-3-4-6-15(14)16(13-19)21-17(22)20(18(23)24)9-11-25-12-10-20/h3-6,16H,7-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid?
4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid is sourced from PubChem (CID 154781207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).