3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one

C13H14O2 — CID 19098610

IUPAC3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one
SMILESO=C1CCC2CCC3=CC=CCC3=C2O1
InChIInChI=1S/C13H14O2/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15-12/h1-3,10H,4-8H2
InChIKeyKPLLQMVZWMKVOB-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.87
Rot. Bonds

About 3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one

3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one (PubChem CID 19098610) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one.

Molecular Properties

Compound Name3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one
PubChem CID19098610
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one
SMILESO=C1CCC2CCC3=CC=CCC3=C2O1
InChIInChI=1S/C13H14O2/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15-12/h1-3,10H,4-8H2
InChIKeyKPLLQMVZWMKVOB-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one?
The IUPAC name of 3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one (CID 19098610) is 3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one.
What is the SMILES notation for 3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one?
The canonical SMILES for 3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one is O=C1CCC2CCC3=CC=CCC3=C2O1.
What is the InChIKey of 3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one?
The InChIKey is KPLLQMVZWMKVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15-12/h1-3,10H,4-8H2.
What are the key properties of 3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one?
3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,10-hexahydrobenzo[h]chromen-2-one is sourced from PubChem (CID 19098610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).