2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide

C12H17O- — CID 59271484

IUPAC2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide
SMILESCC1=CC=C2CC[C-](C)OC2C1C
InChIInChI=1S/C12H17O/c1-8-4-6-11-7-5-9(2)13-12(11)10(8)3/h4,6,10,12H,5,7H2,1-3H3/q-1
InChIKeyIVBJGHCQBGKYIF-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.24
Rot. Bonds

About 2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide

2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide (PubChem CID 59271484) has the molecular formula C12H17O- and a molecular weight of 177.27 g/mol. Its IUPAC name is 2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide.

Molecular Properties

Compound Name2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide
PubChem CID59271484
Molecular FormulaC12H17O-
Molecular Weight177.27 g/mol
Exact Mass177.13
IUPAC Name2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide
SMILESCC1=CC=C2CC[C-](C)OC2C1C
InChIInChI=1S/C12H17O/c1-8-4-6-11-7-5-9(2)13-12(11)10(8)3/h4,6,10,12H,5,7H2,1-3H3/q-1
InChIKeyIVBJGHCQBGKYIF-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide?
The IUPAC name of 2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide (CID 59271484) is 2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide.
What is the SMILES notation for 2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide?
The canonical SMILES for 2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide is CC1=CC=C2CC[C-](C)OC2C1C.
What is the InChIKey of 2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide?
The InChIKey is IVBJGHCQBGKYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O/c1-8-4-6-11-7-5-9(2)13-12(11)10(8)3/h4,6,10,12H,5,7H2,1-3H3/q-1.
What are the key properties of 2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide?
2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide has a molecular weight of 177.27 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-ide is sourced from PubChem (CID 59271484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).