(3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene

C15H24O — CID 91700484

IUPAC(3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene
SMILESC=C[C@]1(C)C[C@H]2C=C(C)CC[C@@H]2C(C)(C)O1
InChIInChI=1S/C15H24O/c1-6-15(5)10-12-9-11(2)7-8-13(12)14(3,4)16-15/h6,9,12-13H,1,7-8,10H2,2-5H3/t12-,13+,15-/m1/s1
InChIKeyNIGRJVWIKNICMW-VNHYZAJKSA-N
MW220.36 g/mol
LogP4.10
Rot. Bonds1

About (3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene

(3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene (PubChem CID 91700484) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene.

Molecular Properties

Compound Name(3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene
PubChem CID91700484
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene
SMILESC=C[C@]1(C)C[C@H]2C=C(C)CC[C@@H]2C(C)(C)O1
InChIInChI=1S/C15H24O/c1-6-15(5)10-12-9-11(2)7-8-13(12)14(3,4)16-15/h6,9,12-13H,1,7-8,10H2,2-5H3/t12-,13+,15-/m1/s1
InChIKeyNIGRJVWIKNICMW-VNHYZAJKSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.10
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 (3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene?
The IUPAC name of (3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene (CID 91700484) is (3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene.
What is the SMILES notation for (3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene?
The canonical SMILES for (3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene is C=C[C@]1(C)C[C@H]2C=C(C)CC[C@@H]2C(C)(C)O1.
What is the InChIKey of (3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene?
The InChIKey is NIGRJVWIKNICMW-VNHYZAJKSA-N. The full InChI is InChI=1S/C15H24O/c1-6-15(5)10-12-9-11(2)7-8-13(12)14(3,4)16-15/h6,9,12-13H,1,7-8,10H2,2-5H3/t12-,13+,15-/m1/s1.
What are the key properties of (3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene?
(3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene has a molecular weight of 220.36 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene is sourced from PubChem (CID 91700484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).