(2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene

C11H18O — CID 134895871

IUPAC(2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene
SMILESC[C@@H]1C[C@H](C)[C@@H]2CCCC=C2O1
InChIInChI=1S/C11H18O/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h6,8-10H,3-5,7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyBFHURAIWEYSIKE-AEJSXWLSSA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds

About (2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene

(2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene (PubChem CID 134895871) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene.

Molecular Properties

Compound Name(2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene
PubChem CID134895871
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene
SMILESC[C@@H]1C[C@H](C)[C@@H]2CCCC=C2O1
InChIInChI=1S/C11H18O/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h6,8-10H,3-5,7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyBFHURAIWEYSIKE-AEJSXWLSSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,4S,4aS,8aR)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 100982633
2-[2-(4-Methylcyclohex-3-EN-1-YL)propyl]tetrahydrofuran
CID 3024253
(2S,4S,4aS,8aS)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 15484403
3,4-Dihydro-2H-pyran, 3-isopropyl-6-methyl-2-(3-methylcyclopent-2-enyl)
CID 6428357
Hexahydro-2h-chromene
CID 11126332
trans-8-Methoxy-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 145369
14-Methyl-16-oxabicyclo[10.3.1]hexadec-12-ene
CID 18961697
6-fluoro-5-methyl-2-[2-(4-methylcyclohex-3-en-1-yl)ethyl]-3,4-dihydro-2H-pyran
CID 54020045
5-Butyl-2-(4-fluorocyclohex-3-en-1-yl)oxane
CID 57009832
5-But-3-enyl-2-(4-fluorocyclohex-3-en-1-yl)oxane
CID 57133678
5-Ethyl-2-(4-fluorocyclohex-3-en-1-yl)oxane
CID 57229304
2-(4-Fluorocyclohex-3-en-1-yl)-5-pentyloxane
CID 57249230

Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene?
The IUPAC name of (2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene (CID 134895871) is (2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene.
What is the SMILES notation for (2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene?
The canonical SMILES for (2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene is C[C@@H]1C[C@H](C)[C@@H]2CCCC=C2O1.
What is the InChIKey of (2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene?
The InChIKey is BFHURAIWEYSIKE-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H18O/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h6,8-10H,3-5,7H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of (2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene?
(2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene has a molecular weight of 166.26 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aS)-2,4-dimethyl-3,4,4a,5,6,7-hexahydro-2H-chromene is sourced from PubChem (CID 134895871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).