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

C11H15ClO — CID 134221247

IUPAC(3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESC[C@@H]1OCC2C=C(Cl)C=CC2[C@@H]1C
InChIInChI=1S/C11H15ClO/c1-7-8(2)13-6-9-5-10(12)3-4-11(7)9/h3-5,7-9,11H,6H2,1-2H3/t7-,8+,9?,11?/m1/s1
InChIKeyNCCPYRAHWSZYRS-KZNVNZARSA-N
MW198.69 g/mol
LogP2.97
Rot. Bonds

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

(3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene (PubChem CID 134221247) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is (3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name(3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
PubChem CID134221247
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name(3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESC[C@@H]1OCC2C=C(Cl)C=CC2[C@@H]1C
InChIInChI=1S/C11H15ClO/c1-7-8(2)13-6-9-5-10(12)3-4-11(7)9/h3-5,7-9,11H,6H2,1-2H3/t7-,8+,9?,11?/m1/s1
InChIKeyNCCPYRAHWSZYRS-KZNVNZARSA-N
XLogP2.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The IUPAC name of (3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene (CID 134221247) is (3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for (3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The canonical SMILES for (3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene is C[C@@H]1OCC2C=C(Cl)C=CC2[C@@H]1C.
What is the InChIKey of (3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The InChIKey is NCCPYRAHWSZYRS-KZNVNZARSA-N. The full InChI is InChI=1S/C11H15ClO/c1-7-8(2)13-6-9-5-10(12)3-4-11(7)9/h3-5,7-9,11H,6H2,1-2H3/t7-,8+,9?,11?/m1/s1.
What are the key properties of (3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
(3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene has a molecular weight of 198.69 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 (3S,4S)-7-chloro-3,4-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 134221247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).