(1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one

C22H30O2 — CID 11336363

IUPAC(1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one
SMILESCC1=C2CC[C@@H](C)C(=O)[C@@H](OCc3ccccc3)[C@@H](CC1)C2(C)C
InChIInChI=1S/C22H30O2/c1-15-10-13-19-21(24-14-17-8-6-5-7-9-17)20(23)16(2)11-12-18(15)22(19,3)4/h5-9,16,19,21H,10-14H2,1-4H3/t16-,19-,21+/m1/s1
InChIKeyZPUOAOLMHKVGPX-BSIFCXSSSA-N
MW326.48 g/mol
LogP5.32
Rot. Bonds3

About (1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one

(1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one (PubChem CID 11336363) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one.

Molecular Properties

Compound Name(1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one
PubChem CID11336363
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one
SMILESCC1=C2CC[C@@H](C)C(=O)[C@@H](OCc3ccccc3)[C@@H](CC1)C2(C)C
InChIInChI=1S/C22H30O2/c1-15-10-13-19-21(24-14-17-8-6-5-7-9-17)20(23)16(2)11-12-18(15)22(19,3)4/h5-9,16,19,21H,10-14H2,1-4H3/t16-,19-,21+/m1/s1
InChIKeyZPUOAOLMHKVGPX-BSIFCXSSSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one with MolForge

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Related Compounds

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CID 58170142

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one?
The IUPAC name of (1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one (CID 11336363) is (1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one.
What is the SMILES notation for (1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one?
The canonical SMILES for (1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one is CC1=C2CC[C@@H](C)C(=O)[C@@H](OCc3ccccc3)[C@@H](CC1)C2(C)C.
What is the InChIKey of (1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one?
The InChIKey is ZPUOAOLMHKVGPX-BSIFCXSSSA-N. The full InChI is InChI=1S/C22H30O2/c1-15-10-13-19-21(24-14-17-8-6-5-7-9-17)20(23)16(2)11-12-18(15)22(19,3)4/h5-9,16,19,21H,10-14H2,1-4H3/t16-,19-,21+/m1/s1.
What are the key properties of (1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one?
(1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one has a molecular weight of 326.48 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4,8,11,11-tetramethyl-2-phenylmethoxybicyclo[5.3.1]undec-7-en-3-one is sourced from PubChem (CID 11336363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).