6,7,8,8a-tetrahydro-1H-isochromene

C9H12O — CID 57183798

IUPAC6,7,8,8a-tetrahydro-1H-isochromene
SMILESC1=CC2=CCCCC2CO1
InChIInChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h3,5-6,9H,1-2,4,7H2
InChIKeyNJGUESIGKDFTGG-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.26
Rot. Bonds

About 6,7,8,8a-tetrahydro-1H-isochromene

6,7,8,8a-tetrahydro-1H-isochromene (PubChem CID 57183798) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 6,7,8,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name6,7,8,8a-tetrahydro-1H-isochromene
PubChem CID57183798
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name6,7,8,8a-tetrahydro-1H-isochromene
SMILESC1=CC2=CCCCC2CO1
InChIInChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h3,5-6,9H,1-2,4,7H2
InChIKeyNJGUESIGKDFTGG-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Tetrahydro-8-methyl-2h-chromene
CID 129886208
4,6,7,8-tetrahydro-3H-isochromene
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3,4,8,8a-tetrahydro-1H-isochromen-8-ylium
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3,4,5,5a-Tetrahydro-2-benzoxepine
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2-methyl-3,4,4a,5-tetrahydro-2H-chromene
CID 22995355
3-(2-Ethylhexa-1,3-dienoxymethyl)heptane
CID 54556173
8,8-Dimethyl-1,6,7,8a-tetrahydroisochromene
CID 57077631
1-methyl-6,7,8,8a-tetrahydro-1H-isochromene
CID 57207295
1-Methoxy-4-methyl-4a,8a-dihydronaphthalene
CID 59700518
1-Ethenyl-4-(methoxymethyl)cyclohexene
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Frequently Asked Questions

What is the IUPAC name of 6,7,8,8a-tetrahydro-1H-isochromene?
The IUPAC name of 6,7,8,8a-tetrahydro-1H-isochromene (CID 57183798) is 6,7,8,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for 6,7,8,8a-tetrahydro-1H-isochromene?
The canonical SMILES for 6,7,8,8a-tetrahydro-1H-isochromene is C1=CC2=CCCCC2CO1.
What is the InChIKey of 6,7,8,8a-tetrahydro-1H-isochromene?
The InChIKey is NJGUESIGKDFTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h3,5-6,9H,1-2,4,7H2.
What are the key properties of 6,7,8,8a-tetrahydro-1H-isochromene?
6,7,8,8a-tetrahydro-1H-isochromene has a molecular weight of 136.19 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 57183798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).