5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C29H28O2 — CID 176879398

IUPAC5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCC1C2c3ccccc3C(c3ccccc32)C1(C)C(=O)Oc1cccc2c1CCCC2
InChIInChI=1S/C29H28O2/c1-18-26-21-13-5-7-15-23(21)27(24-16-8-6-14-22(24)26)29(18,2)28(30)31-25-17-9-11-19-10-3-4-12-20(19)25/h5-9,11,13-18,26-27H,3-4,10,12H2,1-2H3
InChIKeyGATADCJAGBPVLW-UHFFFAOYSA-N
MW408.54 g/mol
LogP6.40
Rot. Bonds2

About 5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 176879398) has the molecular formula C29H28O2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
PubChem CID176879398
Molecular FormulaC29H28O2
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCC1C2c3ccccc3C(c3ccccc32)C1(C)C(=O)Oc1cccc2c1CCCC2
InChIInChI=1S/C29H28O2/c1-18-26-21-13-5-7-15-23(21)27(24-16-8-6-14-22(24)26)29(18,2)28(30)31-25-17-9-11-19-10-3-4-12-20(19)25/h5-9,11,13-18,26-27H,3-4,10,12H2,1-2H3
InChIKeyGATADCJAGBPVLW-UHFFFAOYSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate with MolForge

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Related Compounds

5,6,7,8-tetrahydronaphthalen-1-yl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 176879726
5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 176879335
5,6,7,8-tetrahydronaphthalen-1-yl pyrrolidine-2-carboxylate
CID 82118328
15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate
CID 176879623
2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate
CID 130395698
2,2-dimethyl-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyrrolidine
CID 116821081
4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 176879877
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetamide
CID 100670206
2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid
CID 19855453
4-methoxy-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 153201426
ethyl (1R,3S)-1,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylate
CID 59314388
5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate
CID 86786625

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 176879398) is 5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is CC1C2c3ccccc3C(c3ccccc32)C1(C)C(=O)Oc1cccc2c1CCCC2.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The InChIKey is GATADCJAGBPVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2/c1-18-26-21-13-5-7-15-23(21)27(24-16-8-6-14-22(24)26)29(18,2)28(30)31-25-17-9-11-19-10-3-4-12-20(19)25/h5-9,11,13-18,26-27H,3-4,10,12H2,1-2H3.
What are the key properties of 5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydronaphthalen-1-yl 15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 176879398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).