5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one

C12H14O3 — CID 54131775

IUPAC5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one
SMILESO=C1OC=CC2OC3C=CCCC3CC12
InChIInChI=1S/C12H14O3/c13-12-9-7-8-3-1-2-4-10(8)15-11(9)5-6-14-12/h2,4-6,8-11H,1,3,7H2
InChIKeyNUWGUSZWSKSWPL-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.80
Rot. Bonds

About 5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one

5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one (PubChem CID 54131775) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one
PubChem CID54131775
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one
SMILESO=C1OC=CC2OC3C=CCCC3CC12
InChIInChI=1S/C12H14O3/c13-12-9-7-8-3-1-2-4-10(8)15-11(9)5-6-14-12/h2,4-6,8-11H,1,3,7H2
InChIKeyNUWGUSZWSKSWPL-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of 5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one (CID 54131775) is 5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one.
What is the SMILES notation for 5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for 5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one is O=C1OC=CC2OC3C=CCCC3CC12.
What is the InChIKey of 5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is NUWGUSZWSKSWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-12-9-7-8-3-1-2-4-10(8)15-11(9)5-6-14-12/h2,4-6,8-11H,1,3,7H2.
What are the key properties of 5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one?
5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 206.24 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 54131775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).