(4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene

C11H18O — CID 134896061

IUPAC(4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene
SMILESC[C@H]1CCC2C(=COC[C@H]2C)C1
InChIInChI=1S/C11H18O/c1-8-3-4-11-9(2)6-12-7-10(11)5-8/h7-9,11H,3-6H2,1-2H3/t8-,9+,11?/m0/s1
InChIKeyGZYAOXADQWRQDB-VUHGHZMFSA-N
MW166.26 g/mol
LogP2.97
Rot. Bonds

About (4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene

(4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene (PubChem CID 134896061) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene.

Molecular Properties

Compound Name(4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene
PubChem CID134896061
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene
SMILESC[C@H]1CCC2C(=COC[C@H]2C)C1
InChIInChI=1S/C11H18O/c1-8-3-4-11-9(2)6-12-7-10(11)5-8/h7-9,11H,3-6H2,1-2H3/t8-,9+,11?/m0/s1
InChIKeyGZYAOXADQWRQDB-VUHGHZMFSA-N
XLogP2.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene?
The IUPAC name of (4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene (CID 134896061) is (4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene.
What is the SMILES notation for (4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene?
The canonical SMILES for (4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene is C[C@H]1CCC2C(=COC[C@H]2C)C1.
What is the InChIKey of (4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene?
The InChIKey is GZYAOXADQWRQDB-VUHGHZMFSA-N. The full InChI is InChI=1S/C11H18O/c1-8-3-4-11-9(2)6-12-7-10(11)5-8/h7-9,11H,3-6H2,1-2H3/t8-,9+,11?/m0/s1.
What are the key properties of (4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene?
(4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene has a molecular weight of 166.26 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-isochromene is sourced from PubChem (CID 134896061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).