(4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene

C12H18O — CID 134221201

IUPAC(4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1=C(C)C2C(C=C1)COC[C@H]2C
InChIInChI=1S/C12H18O/c1-8-4-5-11-7-13-6-9(2)12(11)10(8)3/h4-5,9,11-12H,6-7H2,1-3H3/t9-,11?,12?/m1/s1
InChIKeyZFAZAPNDILVFTK-OIKLOGQESA-N
MW178.28 g/mol
LogP2.79
Rot. Bonds

About (4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene

(4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene (PubChem CID 134221201) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name(4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
PubChem CID134221201
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1=C(C)C2C(C=C1)COC[C@H]2C
InChIInChI=1S/C12H18O/c1-8-4-5-11-7-13-6-9(2)12(11)10(8)3/h4-5,9,11-12H,6-7H2,1-3H3/t9-,11?,12?/m1/s1
InChIKeyZFAZAPNDILVFTK-OIKLOGQESA-N
XLogP2.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The IUPAC name of (4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene (CID 134221201) is (4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for (4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The canonical SMILES for (4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene is CC1=C(C)C2C(C=C1)COC[C@H]2C.
What is the InChIKey of (4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The InChIKey is ZFAZAPNDILVFTK-OIKLOGQESA-N. The full InChI is InChI=1S/C12H18O/c1-8-4-5-11-7-13-6-9(2)12(11)10(8)3/h4-5,9,11-12H,6-7H2,1-3H3/t9-,11?,12?/m1/s1.
What are the key properties of (4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
(4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene has a molecular weight of 178.28 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 134221201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).