2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene

C12H14O — CID 22726175

IUPAC2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene
SMILESC1=CC2=CC3OCCCC3CC2=C1
InChIInChI=1S/C12H14O/c1-3-9-7-11-5-2-6-13-12(11)8-10(9)4-1/h1,3-4,8,11-12H,2,5-7H2
InChIKeyVXPOSCPTFFIPEN-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.61
Rot. Bonds

About 2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene

2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene (PubChem CID 22726175) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene.

Molecular Properties

Compound Name2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene
PubChem CID22726175
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene
SMILESC1=CC2=CC3OCCCC3CC2=C1
InChIInChI=1S/C12H14O/c1-3-9-7-11-5-2-6-13-12(11)8-10(9)4-1/h1,3-4,8,11-12H,2,5-7H2
InChIKeyVXPOSCPTFFIPEN-UHFFFAOYSA-N
XLogP2.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.61
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,5,9a-hexahydrocyclopenta[g]chromene?
The IUPAC name of 2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene (CID 22726175) is 2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene.
What is the SMILES notation for 2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene?
The canonical SMILES for 2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene is C1=CC2=CC3OCCCC3CC2=C1.
What is the InChIKey of 2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene?
The InChIKey is VXPOSCPTFFIPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-9-7-11-5-2-6-13-12(11)8-10(9)4-1/h1,3-4,8,11-12H,2,5-7H2.
What are the key properties of 2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene?
2,3,4,4a,5,9a-hexahydrocyclopenta[g]chromene has a molecular weight of 174.24 g/mol, XLogP of 2.61, 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,5,9a-hexahydrocyclopenta[g]chromene is sourced from PubChem (CID 22726175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).