(1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene

C16H18 — CID 101214725

IUPAC(1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene
SMILESCC1(C)[C@H]2[C@H]3C=CC[C@H]3[C@]21c1ccccc1
InChIInChI=1S/C16H18/c1-15(2)14-12-9-6-10-13(12)16(14,15)11-7-4-3-5-8-11/h3-9,12-14H,10H2,1-2H3/t12-,13+,14+,16+/m0/s1
InChIKeyDMDPDUHRDLJFEE-DSJMHWKBSA-N
MW210.32 g/mol
LogP3.79
Rot. Bonds1

About (1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene

(1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene (PubChem CID 101214725) has the molecular formula C16H18 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene.

Molecular Properties

Compound Name(1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene
PubChem CID101214725
Molecular FormulaC16H18
Molecular Weight210.32 g/mol
Exact Mass210.14
IUPAC Name(1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene
SMILESCC1(C)[C@H]2[C@H]3C=CC[C@H]3[C@]21c1ccccc1
InChIInChI=1S/C16H18/c1-15(2)14-12-9-6-10-13(12)16(14,15)11-7-4-3-5-8-11/h3-9,12-14H,10H2,1-2H3/t12-,13+,14+,16+/m0/s1
InChIKeyDMDPDUHRDLJFEE-DSJMHWKBSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene?
The IUPAC name of (1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene (CID 101214725) is (1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene.
What is the SMILES notation for (1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene?
The canonical SMILES for (1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene is CC1(C)[C@H]2[C@H]3C=CC[C@H]3[C@]21c1ccccc1.
What is the InChIKey of (1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene?
The InChIKey is DMDPDUHRDLJFEE-DSJMHWKBSA-N. The full InChI is InChI=1S/C16H18/c1-15(2)14-12-9-6-10-13(12)16(14,15)11-7-4-3-5-8-11/h3-9,12-14H,10H2,1-2H3/t12-,13+,14+,16+/m0/s1.
What are the key properties of (1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene?
(1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene has a molecular weight of 210.32 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-3,3-dimethyl-2-phenyltricyclo[3.3.0.02,4]oct-6-ene is sourced from PubChem (CID 101214725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).