2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene

C13H16O — CID 69153329

IUPAC2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene
SMILESC1=CC2=C3CCCCC3OCC2C=C1
InChIInChI=1S/C13H16O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-2,5-6,10,13H,3-4,7-9H2
InChIKeyGFQDYWPIUNTNSI-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.00
Rot. Bonds

About 2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene

2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene (PubChem CID 69153329) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene.

Molecular Properties

Compound Name2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene
PubChem CID69153329
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene
SMILESC1=CC2=C3CCCCC3OCC2C=C1
InChIInChI=1S/C13H16O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-2,5-6,10,13H,3-4,7-9H2
InChIKeyGFQDYWPIUNTNSI-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene?
The IUPAC name of 2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene (CID 69153329) is 2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene.
What is the SMILES notation for 2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene?
The canonical SMILES for 2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene is C1=CC2=C3CCCCC3OCC2C=C1.
What is the InChIKey of 2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene?
The InChIKey is GFQDYWPIUNTNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-2,5-6,10,13H,3-4,7-9H2.
What are the key properties of 2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene?
2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene has a molecular weight of 188.27 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,6,6a-hexahydro-1H-benzo[c]chromene is sourced from PubChem (CID 69153329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).