(2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene

C15H26O — CID 162920975

IUPAC(2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene
SMILESC=C[C@]1(C)CC[C@@H]2C(C)(C)CCC[C@]2(C)O1
InChIInChI=1S/C15H26O/c1-6-14(4)11-8-12-13(2,3)9-7-10-15(12,5)16-14/h6,12H,1,7-11H2,2-5H3/t12-,14-,15+/m1/s1
InChIKeyGRDWJTGVDHHNNH-YUELXQCFSA-N
MW222.37 g/mol
LogP4.33
Rot. Bonds1

About (2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene

(2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene (PubChem CID 162920975) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene.

Molecular Properties

Compound Name(2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene
PubChem CID162920975
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene
SMILESC=C[C@]1(C)CC[C@@H]2C(C)(C)CCC[C@]2(C)O1
InChIInChI=1S/C15H26O/c1-6-14(4)11-8-12-13(2,3)9-7-10-15(12,5)16-14/h6,12H,1,7-11H2,2-5H3/t12-,14-,15+/m1/s1
InChIKeyGRDWJTGVDHHNNH-YUELXQCFSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene?
The IUPAC name of (2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene (CID 162920975) is (2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene.
What is the SMILES notation for (2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene?
The canonical SMILES for (2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene is C=C[C@]1(C)CC[C@@H]2C(C)(C)CCC[C@]2(C)O1.
What is the InChIKey of (2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene?
The InChIKey is GRDWJTGVDHHNNH-YUELXQCFSA-N. The full InChI is InChI=1S/C15H26O/c1-6-14(4)11-8-12-13(2,3)9-7-10-15(12,5)16-14/h6,12H,1,7-11H2,2-5H3/t12-,14-,15+/m1/s1.
What are the key properties of (2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene?
(2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene has a molecular weight of 222.37 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aS)-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene is sourced from PubChem (CID 162920975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).