(2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene

C13H20O — CID 163669481

IUPAC(2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene
SMILESC=C[C@@H]1C[C@H](CC)C2CC=CCC2O1
InChIInChI=1S/C13H20O/c1-3-10-9-11(4-2)14-13-8-6-5-7-12(10)13/h4-6,10-13H,2-3,7-9H2,1H3/t10-,11+,12?,13?/m0/s1
InChIKeyJBGRDJYDLZRZLK-ZFDZMSFRSA-N
MW192.30 g/mol
LogP3.32
Rot. Bonds2

About (2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene

(2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene (PubChem CID 163669481) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene.

Molecular Properties

Compound Name(2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene
PubChem CID163669481
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene
SMILESC=C[C@@H]1C[C@H](CC)C2CC=CCC2O1
InChIInChI=1S/C13H20O/c1-3-10-9-11(4-2)14-13-8-6-5-7-12(10)13/h4-6,10-13H,2-3,7-9H2,1H3/t10-,11+,12?,13?/m0/s1
InChIKeyJBGRDJYDLZRZLK-ZFDZMSFRSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Cabreuva oxide C
CID 21603100
(3S,4aS,8aS)-1,1,3,6-Tetramethyl-3-vinyl-3,4,4a,7,8,8a-hexahydro-1H-isochromene
CID 91700484
Dihydroedulan I
CID 91746670
Dihydroedulan II
CID 11030688
3,6-Diethenyltetrahydro-2-methyl-2H-pyran
CID 4417734
[1R,3S,6R]-1,3,7,7-Tetramethyl-2-oxabicyclo[4,4,0]dec-9-ene
CID 6428308
(2S,4S,4aS,8aR)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 100982633
(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran
CID 163035558
(2alpha,4aalpha8aalpha)-3,4,4a,5,6,8a-Hexahydro-2,5,5,8a-tetramethyl-2H-1-benzopyran
CID 522517

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene?
The IUPAC name of (2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene (CID 163669481) is (2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene.
What is the SMILES notation for (2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene?
The canonical SMILES for (2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene is C=C[C@@H]1C[C@H](CC)C2CC=CCC2O1.
What is the InChIKey of (2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene?
The InChIKey is JBGRDJYDLZRZLK-ZFDZMSFRSA-N. The full InChI is InChI=1S/C13H20O/c1-3-10-9-11(4-2)14-13-8-6-5-7-12(10)13/h4-6,10-13H,2-3,7-9H2,1H3/t10-,11+,12?,13?/m0/s1.
What are the key properties of (2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene?
(2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene has a molecular weight of 192.30 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-ethenyl-4-ethyl-3,4,4a,5,8,8a-hexahydro-2H-chromene is sourced from PubChem (CID 163669481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).