(3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C38H36O3 — CID 176879674

IUPAC(3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESO=C(OCC12CC3CC(C1)CC(Oc1cccc4ccccc14)(C3)C2)C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C38H36O3/c39-36(33-17-32-28-11-3-5-13-30(28)35(33)31-14-6-4-12-29(31)32)40-23-37-18-24-16-25(19-37)21-38(20-24,22-37)41-34-15-7-9-26-8-1-2-10-27(26)34/h1-15,24-25,32-33,35H,16-23H2
InChIKeyVYRRTSBECUJXGP-UHFFFAOYSA-N
MW540.70 g/mol
LogP8.40
Rot. Bonds5

About (3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

(3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 176879674) has the molecular formula C38H36O3 and a molecular weight of 540.70 g/mol. Its IUPAC name is (3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

Compound Name(3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
PubChem CID176879674
Molecular FormulaC38H36O3
Molecular Weight540.70 g/mol
Exact Mass540.27
IUPAC Name(3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESO=C(OCC12CC3CC(C1)CC(Oc1cccc4ccccc14)(C3)C2)C1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C38H36O3/c39-36(33-17-32-28-11-3-5-13-30(28)35(33)31-14-6-4-12-29(31)32)40-23-37-18-24-16-25(19-37)21-38(20-24,22-37)41-34-15-7-9-26-8-1-2-10-27(26)34/h1-15,24-25,32-33,35H,16-23H2
InChIKeyVYRRTSBECUJXGP-UHFFFAOYSA-N
XLogP8.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The IUPAC name of (3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 176879674) is (3-naphthalen-1-yloxy-1-adamantyl)methyl 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-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The canonical SMILES for (3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is O=C(OCC12CC3CC(C1)CC(Oc1cccc4ccccc14)(C3)C2)C1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of (3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The InChIKey is VYRRTSBECUJXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36O3/c39-36(33-17-32-28-11-3-5-13-30(28)35(33)31-14-6-4-12-29(31)32)40-23-37-18-24-16-25(19-37)21-38(20-24,22-37)41-34-15-7-9-26-8-1-2-10-27(26)34/h1-15,24-25,32-33,35H,16-23H2.
What are the key properties of (3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
(3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 540.70 g/mol, XLogP of 8.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 176879674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).