(4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene

C10H13ClO — CID 134221242

IUPAC(4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESC[C@@H]1COCC2C=C(Cl)C=CC21
InChIInChI=1S/C10H13ClO/c1-7-5-12-6-8-4-9(11)2-3-10(7)8/h2-4,7-8,10H,5-6H2,1H3/t7-,8?,10?/m1/s1
InChIKeyOXIKRJPPSRNSKT-ZNFPMYQNSA-N
MW184.67 g/mol
LogP2.58
Rot. Bonds

About (4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene

(4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene (PubChem CID 134221242) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name(4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene
PubChem CID134221242
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESC[C@@H]1COCC2C=C(Cl)C=CC21
InChIInChI=1S/C10H13ClO/c1-7-5-12-6-8-4-9(11)2-3-10(7)8/h2-4,7-8,10H,5-6H2,1H3/t7-,8?,10?/m1/s1
InChIKeyOXIKRJPPSRNSKT-ZNFPMYQNSA-N
XLogP2.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The IUPAC name of (4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene (CID 134221242) is (4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for (4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The canonical SMILES for (4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene is C[C@@H]1COCC2C=C(Cl)C=CC21.
What is the InChIKey of (4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The InChIKey is OXIKRJPPSRNSKT-ZNFPMYQNSA-N. The full InChI is InChI=1S/C10H13ClO/c1-7-5-12-6-8-4-9(11)2-3-10(7)8/h2-4,7-8,10H,5-6H2,1H3/t7-,8?,10?/m1/s1.
What are the key properties of (4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene?
(4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene has a molecular weight of 184.67 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 134221242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).