2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione

C15H18O2 — CID 10868107

IUPAC2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C([C@]2(C)CC[C@@H]3C[C@@]32C)=CC1=O
InChIInChI=1S/C15H18O2/c1-9-6-13(17)11(7-12(9)16)14(2)5-4-10-8-15(10,14)3/h6-7,10H,4-5,8H2,1-3H3/t10-,14+,15+/m1/s1
InChIKeyZZFWDLFHLGBCIU-ONERCXAPSA-N
MW230.31 g/mol
LogP2.84
Rot. Bonds1

About 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione

2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10868107) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID10868107
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C([C@]2(C)CC[C@@H]3C[C@@]32C)=CC1=O
InChIInChI=1S/C15H18O2/c1-9-6-13(17)11(7-12(9)16)14(2)5-4-10-8-15(10,14)3/h6-7,10H,4-5,8H2,1-3H3/t10-,14+,15+/m1/s1
InChIKeyZZFWDLFHLGBCIU-ONERCXAPSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione (CID 10868107) is 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C([C@]2(C)CC[C@@H]3C[C@@]32C)=CC1=O.
What is the InChIKey of 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZZFWDLFHLGBCIU-ONERCXAPSA-N. The full InChI is InChI=1S/C15H18O2/c1-9-6-13(17)11(7-12(9)16)14(2)5-4-10-8-15(10,14)3/h6-7,10H,4-5,8H2,1-3H3/t10-,14+,15+/m1/s1.
What are the key properties of 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione?
2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 230.31 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10868107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).