[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C37H38O2 — CID 176879268

IUPAC[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESO=C(OC12CC3CC(C1)CC(c1ccc4c(c1)CCCC4)(C3)C2)C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C37H38O2/c38-35(33-17-32-28-9-3-5-11-30(28)34(33)31-12-6-4-10-29(31)32)39-37-20-23-15-24(21-37)19-36(18-23,22-37)27-14-13-25-7-1-2-8-26(25)16-27/h3-6,9-14,16,23-24,32-34H,1-2,7-8,15,17-22H2
InChIKeyGZQHATMOMGJVEA-UHFFFAOYSA-N
MW514.71 g/mol
LogP8.00
Rot. Bonds3

About [3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 176879268) has the molecular formula C37H38O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is [3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

Compound Name[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
PubChem CID176879268
Molecular FormulaC37H38O2
Molecular Weight514.71 g/mol
Exact Mass514.29
IUPAC Name[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESO=C(OC12CC3CC(C1)CC(c1ccc4c(c1)CCCC4)(C3)C2)C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C37H38O2/c38-35(33-17-32-28-9-3-5-11-30(28)34(33)31-12-6-4-10-29(31)32)39-37-20-23-15-24(21-37)19-36(18-23,22-37)27-14-13-25-7-1-2-8-26(25)16-27/h3-6,9-14,16,23-24,32-34H,1-2,7-8,15,17-22H2
InChIKeyGZQHATMOMGJVEA-UHFFFAOYSA-N
XLogP8.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The IUPAC name of [3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 176879268) is [3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.
What is the SMILES notation for [3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The canonical SMILES for [3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is O=C(OC12CC3CC(C1)CC(c1ccc4c(c1)CCCC4)(C3)C2)C1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of [3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The InChIKey is GZQHATMOMGJVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O2/c38-35(33-17-32-28-9-3-5-11-30(28)34(33)31-12-6-4-10-29(31)32)39-37-20-23-15-24(21-37)19-36(18-23,22-37)27-14-13-25-7-1-2-8-26(25)16-27/h3-6,9-14,16,23-24,32-34H,1-2,7-8,15,17-22H2.
What are the key properties of [3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 514.71 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1-adamantyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 176879268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).