(4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene

C14H18O — CID 155327886

IUPAC(4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene
SMILESC=CC1=C(C)[C@@H]2C=C(C)CC[C@H]2C(=C)O1
InChIInChI=1S/C14H18O/c1-5-14-10(3)13-8-9(2)6-7-12(13)11(4)15-14/h5,8,12-13H,1,4,6-7H2,2-3H3/t12-,13-/m0/s1
InChIKeyQGMVZQOEYWWSSI-STQMWFEESA-N
MW202.30 g/mol
LogP3.96
Rot. Bonds1

About (4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene

(4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene (PubChem CID 155327886) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene.

Molecular Properties

Compound Name(4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene
PubChem CID155327886
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene
SMILESC=CC1=C(C)[C@@H]2C=C(C)CC[C@H]2C(=C)O1
InChIInChI=1S/C14H18O/c1-5-14-10(3)13-8-9(2)6-7-12(13)11(4)15-14/h5,8,12-13H,1,4,6-7H2,2-3H3/t12-,13-/m0/s1
InChIKeyQGMVZQOEYWWSSI-STQMWFEESA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.96
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 (4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene?
The IUPAC name of (4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene (CID 155327886) is (4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene.
What is the SMILES notation for (4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene?
The canonical SMILES for (4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene is C=CC1=C(C)[C@@H]2C=C(C)CC[C@H]2C(=C)O1.
What is the InChIKey of (4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene?
The InChIKey is QGMVZQOEYWWSSI-STQMWFEESA-N. The full InChI is InChI=1S/C14H18O/c1-5-14-10(3)13-8-9(2)6-7-12(13)11(4)15-14/h5,8,12-13H,1,4,6-7H2,2-3H3/t12-,13-/m0/s1.
What are the key properties of (4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene?
(4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene has a molecular weight of 202.30 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-ethenyl-4,6-dimethyl-1-methylidene-4a,7,8,8a-tetrahydroisochromene is sourced from PubChem (CID 155327886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).