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

C10H12Cl2O — CID 134221249

IUPAC(4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESC[C@@H]1COCC2C=CC(Cl)=C(Cl)C21
InChIInChI=1S/C10H12Cl2O/c1-6-4-13-5-7-2-3-8(11)10(12)9(6)7/h2-3,6-7,9H,4-5H2,1H3/t6-,7?,9?/m1/s1
InChIKeyCRMPVNYYLAQYCJ-SXJRXYEXSA-N
MW219.11 g/mol
LogP3.14
Rot. Bonds

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

(4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene (PubChem CID 134221249) has the molecular formula C10H12Cl2O and a molecular weight of 219.11 g/mol. Its IUPAC name is (4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name(4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene
PubChem CID134221249
Molecular FormulaC10H12Cl2O
Molecular Weight219.11 g/mol
Exact Mass218.03
IUPAC Name(4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESC[C@@H]1COCC2C=CC(Cl)=C(Cl)C21
InChIInChI=1S/C10H12Cl2O/c1-6-4-13-5-7-2-3-8(11)10(12)9(6)7/h2-3,6-7,9H,4-5H2,1H3/t6-,7?,9?/m1/s1
InChIKeyCRMPVNYYLAQYCJ-SXJRXYEXSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The IUPAC name of (4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene (CID 134221249) is (4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for (4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The canonical SMILES for (4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene is C[C@@H]1COCC2C=CC(Cl)=C(Cl)C21.
What is the InChIKey of (4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The InChIKey is CRMPVNYYLAQYCJ-SXJRXYEXSA-N. The full InChI is InChI=1S/C10H12Cl2O/c1-6-4-13-5-7-2-3-8(11)10(12)9(6)7/h2-3,6-7,9H,4-5H2,1H3/t6-,7?,9?/m1/s1.
What are the key properties of (4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
(4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene has a molecular weight of 219.11 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,6-dichloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 134221249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).