(5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate

C25H31O3P — CID 134467076

IUPAC(5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate
SMILESCCC1CCC2C1C(OC(=O)c1ccc3ccccc3c1)C1(P)CC(C)C2(C)O1
InChIInChI=1S/C25H31O3P/c1-4-16-11-12-20-21(16)22(25(29)14-15(2)24(20,3)28-25)27-23(26)19-10-9-17-7-5-6-8-18(17)13-19/h5-10,13,15-16,20-22H,4,11-12,14,29H2,1-3H3
InChIKeyPMODWBAQOLYMFD-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.82
Rot. Bonds3

About (5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate

(5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate (PubChem CID 134467076) has the molecular formula C25H31O3P and a molecular weight of 410.49 g/mol. Its IUPAC name is (5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate.

Molecular Properties

Compound Name(5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate
PubChem CID134467076
Molecular FormulaC25H31O3P
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name(5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate
SMILESCCC1CCC2C1C(OC(=O)c1ccc3ccccc3c1)C1(P)CC(C)C2(C)O1
InChIInChI=1S/C25H31O3P/c1-4-16-11-12-20-21(16)22(25(29)14-15(2)24(20,3)28-25)27-23(26)19-10-9-17-7-5-6-8-18(17)13-19/h5-10,13,15-16,20-22H,4,11-12,14,29H2,1-3H3
InChIKeyPMODWBAQOLYMFD-UHFFFAOYSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate?
The IUPAC name of (5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate (CID 134467076) is (5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate.
What is the SMILES notation for (5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate?
The canonical SMILES for (5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate is CCC1CCC2C1C(OC(=O)c1ccc3ccccc3c1)C1(P)CC(C)C2(C)O1.
What is the InChIKey of (5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate?
The InChIKey is PMODWBAQOLYMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31O3P/c1-4-16-11-12-20-21(16)22(25(29)14-15(2)24(20,3)28-25)27-23(26)19-10-9-17-7-5-6-8-18(17)13-19/h5-10,13,15-16,20-22H,4,11-12,14,29H2,1-3H3.
What are the key properties of (5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate?
(5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,10-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) naphthalene-2-carboxylate is sourced from PubChem (CID 134467076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).