(2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene

C12H20O — CID 176894920

IUPAC(2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene
SMILESCC[C@@H]1C[C@H](C)C2=C(CCCC2)O1
InChIInChI=1S/C12H20O/c1-3-10-8-9(2)11-6-4-5-7-12(11)13-10/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyYVAAIGXWZMVOJZ-VHSXEESVSA-N
MW180.29 g/mol
LogP3.65
Rot. Bonds1

About (2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene

(2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene (PubChem CID 176894920) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene.

Molecular Properties

Compound Name(2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene
PubChem CID176894920
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene
SMILESCC[C@@H]1C[C@H](C)C2=C(CCCC2)O1
InChIInChI=1S/C12H20O/c1-3-10-8-9(2)11-6-4-5-7-12(11)13-10/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyYVAAIGXWZMVOJZ-VHSXEESVSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene?
The IUPAC name of (2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene (CID 176894920) is (2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene.
What is the SMILES notation for (2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene?
The canonical SMILES for (2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene is CC[C@@H]1C[C@H](C)C2=C(CCCC2)O1.
What is the InChIKey of (2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene?
The InChIKey is YVAAIGXWZMVOJZ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20O/c1-3-10-8-9(2)11-6-4-5-7-12(11)13-10/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene?
(2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene has a molecular weight of 180.29 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-ethyl-4-methyl-3,4,5,6,7,8-hexahydro-2H-chromene is sourced from PubChem (CID 176894920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).