(4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene

C11H16O — CID 134221480

IUPAC(4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1=CC=CC2COC[C@@H](C)C12
InChIInChI=1S/C11H16O/c1-8-4-3-5-10-7-12-6-9(2)11(8)10/h3-5,9-11H,6-7H2,1-2H3/t9-,10?,11?/m1/s1
InChIKeyYATJWONXVFUUGB-KPPDAEKUSA-N
MW164.25 g/mol
LogP2.40
Rot. Bonds

About (4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene

(4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene (PubChem CID 134221480) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name(4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
PubChem CID134221480
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1=CC=CC2COC[C@@H](C)C12
InChIInChI=1S/C11H16O/c1-8-4-3-5-10-7-12-6-9(2)11(8)10/h3-5,9-11H,6-7H2,1-2H3/t9-,10?,11?/m1/s1
InChIKeyYATJWONXVFUUGB-KPPDAEKUSA-N
XLogP2.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The IUPAC name of (4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene (CID 134221480) is (4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for (4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The canonical SMILES for (4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene is CC1=CC=CC2COC[C@@H](C)C12.
What is the InChIKey of (4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The InChIKey is YATJWONXVFUUGB-KPPDAEKUSA-N. The full InChI is InChI=1S/C11H16O/c1-8-4-3-5-10-7-12-6-9(2)11(8)10/h3-5,9-11H,6-7H2,1-2H3/t9-,10?,11?/m1/s1.
What are the key properties of (4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
(4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene has a molecular weight of 164.25 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 134221480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).