3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene

C13H14O — CID 54399020

IUPAC3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene
SMILESC1=c2ccccc2=CC2COCCC12
InChIInChI=1S/C13H14O/c1-2-4-11-8-13-9-14-6-5-12(13)7-10(11)3-1/h1-4,7-8,12-13H,5-6,9H2
InChIKeyVMBSTXKBBZYKON-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.91
Rot. Bonds

About 3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene

3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene (PubChem CID 54399020) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene.

Molecular Properties

Compound Name3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene
PubChem CID54399020
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene
SMILESC1=c2ccccc2=CC2COCCC12
InChIInChI=1S/C13H14O/c1-2-4-11-8-13-9-14-6-5-12(13)7-10(11)3-1/h1-4,7-8,12-13H,5-6,9H2
InChIKeyVMBSTXKBBZYKON-UHFFFAOYSA-N
XLogP0.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 134861705
(4aR)-3,4,4a,8a-tetrahydro-1H-isochromene
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(4aS)-3,4,4a,8a-tetrahydro-1H-isochromene
CID 134863327
3,4,8,8a-tetrahydro-1H-isochromen-8-ylium
CID 146169253
3,4,4a,12a-tetrahydro-1H-naphtho[2,3-g]isochromene
CID 23356045
15-Oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11-hexaene
CID 60101478
6,6a,10a,10b-tetrahydro-1H-benzo[c]chromene
CID 68746212
10a,10b-dihydro-3H-benzo[c]chromene
CID 91345960
(4S)-4,5,6-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
CID 134221201
(3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene
CID 134221202
(4S)-7-chloro-4-methyl-3,4,4a,8a-tetrahydro-1H-isochromene
CID 134221242
(3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
CID 134221245

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene?
The IUPAC name of 3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene (CID 54399020) is 3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene.
What is the SMILES notation for 3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene?
The canonical SMILES for 3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene is C1=c2ccccc2=CC2COCCC12.
What is the InChIKey of 3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene?
The InChIKey is VMBSTXKBBZYKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-2-4-11-8-13-9-14-6-5-12(13)7-10(11)3-1/h1-4,7-8,12-13H,5-6,9H2.
What are the key properties of 3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene?
3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene has a molecular weight of 186.25 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene is sourced from PubChem (CID 54399020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).