(4aS)-3,4,4a,8a-tetrahydro-1H-isochromene

C9H12O — CID 134863327

IUPAC(4aS)-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESC1=CC2COCC[C@H]2C=C1
InChIInChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,8-9H,5-7H2/t8-,9?/m1/s1
InChIKeyVQKUGKFATTUVTI-VEDVMXKPSA-N
MW136.19 g/mol
LogP1.77
Rot. Bonds

About (4aS)-3,4,4a,8a-tetrahydro-1H-isochromene

(4aS)-3,4,4a,8a-tetrahydro-1H-isochromene (PubChem CID 134863327) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (4aS)-3,4,4a,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name(4aS)-3,4,4a,8a-tetrahydro-1H-isochromene
PubChem CID134863327
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(4aS)-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESC1=CC2COCC[C@H]2C=C1
InChIInChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,8-9H,5-7H2/t8-,9?/m1/s1
InChIKeyVQKUGKFATTUVTI-VEDVMXKPSA-N
XLogP1.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Tetrahydro-4h-chromene
CID 18678319
(4E)-3-methyl-4-(phenylmethylidene)oxane;yttrium
CID 134861705
(4aR)-3,4,4a,8a-tetrahydro-1H-isochromene
CID 134863218
3,4,8,8a-tetrahydro-1H-isochromen-8-ylium
CID 146169253
3-Oxabicyclo[3.3.1]non-6-ene
CID 15744627
3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene
CID 23356045
3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene
CID 54399020
5-Ethyl-6-(methoxymethyl)cyclohexa-1,3-diene
CID 68360864
6,6a,10a,10b-tetrahydro-1H-benzo[c]chromene
CID 68746212
10a,10b-dihydro-3H-benzo[c]chromene
CID 91345960
1-Methoxy-1,2,4a,8a-tetrahydronaphthalene
CID 91401339
(4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
CID 134221201

Frequently Asked Questions

What is the IUPAC name of (4aS)-3,4,4a,8a-tetrahydro-1H-isochromene?
The IUPAC name of (4aS)-3,4,4a,8a-tetrahydro-1H-isochromene (CID 134863327) is (4aS)-3,4,4a,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for (4aS)-3,4,4a,8a-tetrahydro-1H-isochromene?
The canonical SMILES for (4aS)-3,4,4a,8a-tetrahydro-1H-isochromene is C1=CC2COCC[C@H]2C=C1.
What is the InChIKey of (4aS)-3,4,4a,8a-tetrahydro-1H-isochromene?
The InChIKey is VQKUGKFATTUVTI-VEDVMXKPSA-N. The full InChI is InChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,8-9H,5-7H2/t8-,9?/m1/s1.
What are the key properties of (4aS)-3,4,4a,8a-tetrahydro-1H-isochromene?
(4aS)-3,4,4a,8a-tetrahydro-1H-isochromene has a molecular weight of 136.19 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3,4,4a,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 134863327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).