(3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one

C20H26O3 — CID 146682558

IUPAC(3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one
SMILESC=C[C@]1(C)C=C([C@@H]2OCC3=CCCC(C)(C)[C@@H]3C2=O)C(=O)CC1
InChIInChI=1S/C20H26O3/c1-5-20(4)10-8-15(21)14(11-20)18-17(22)16-13(12-23-18)7-6-9-19(16,2)3/h5,7,11,16,18H,1,6,8-10,12H2,2-4H3/t16-,18-,20-/m0/s1
InChIKeyOBEMDIWOJBJBGY-QRFRQXIXSA-N
MW314.43 g/mol
LogP3.80
Rot. Bonds2

About (3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one

(3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one (PubChem CID 146682558) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one.

Molecular Properties

Compound Name(3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one
PubChem CID146682558
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one
SMILESC=C[C@]1(C)C=C([C@@H]2OCC3=CCCC(C)(C)[C@@H]3C2=O)C(=O)CC1
InChIInChI=1S/C20H26O3/c1-5-20(4)10-8-15(21)14(11-20)18-17(22)16-13(12-23-18)7-6-9-19(16,2)3/h5,7,11,16,18H,1,6,8-10,12H2,2-4H3/t16-,18-,20-/m0/s1
InChIKeyOBEMDIWOJBJBGY-QRFRQXIXSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one?
The IUPAC name of (3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one (CID 146682558) is (3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one.
What is the SMILES notation for (3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one?
The canonical SMILES for (3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one is C=C[C@]1(C)C=C([C@@H]2OCC3=CCCC(C)(C)[C@@H]3C2=O)C(=O)CC1.
What is the InChIKey of (3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one?
The InChIKey is OBEMDIWOJBJBGY-QRFRQXIXSA-N. The full InChI is InChI=1S/C20H26O3/c1-5-20(4)10-8-15(21)14(11-20)18-17(22)16-13(12-23-18)7-6-9-19(16,2)3/h5,7,11,16,18H,1,6,8-10,12H2,2-4H3/t16-,18-,20-/m0/s1.
What are the key properties of (3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one?
(3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one has a molecular weight of 314.43 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS)-3-[(3R)-3-ethenyl-3-methyl-6-oxocyclohexen-1-yl]-5,5-dimethyl-1,4a,6,7-tetrahydroisochromen-4-one is sourced from PubChem (CID 146682558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).