(4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one

C9H12O3 — CID 101449075

IUPAC(4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
SMILESO=C1C=C[C@]2(O)CCCO[C@@H]2C1
InChIInChI=1S/C9H12O3/c10-7-2-4-9(11)3-1-5-12-8(9)6-7/h2,4,8,11H,1,3,5-6H2/t8-,9-/m1/s1
InChIKeyMLPJPAXRCHEEOY-RKDXNWHRSA-N
MW168.19 g/mol
LogP0.43
Rot. Bonds

About (4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one

(4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one (PubChem CID 101449075) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one.

Molecular Properties

Compound Name(4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
PubChem CID101449075
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one
SMILESO=C1C=C[C@]2(O)CCCO[C@@H]2C1
InChIInChI=1S/C9H12O3/c10-7-2-4-9(11)3-1-5-12-8(9)6-7/h2,4,8,11H,1,3,5-6H2/t8-,9-/m1/s1
InChIKeyMLPJPAXRCHEEOY-RKDXNWHRSA-N
XLogP0.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The IUPAC name of (4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one (CID 101449075) is (4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one.
What is the SMILES notation for (4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The canonical SMILES for (4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one is O=C1C=C[C@]2(O)CCCO[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
The InChIKey is MLPJPAXRCHEEOY-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H12O3/c10-7-2-4-9(11)3-1-5-12-8(9)6-7/h2,4,8,11H,1,3,5-6H2/t8-,9-/m1/s1.
What are the key properties of (4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one?
(4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one has a molecular weight of 168.19 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a-hydroxy-3,4,8,8a-tetrahydro-2H-chromen-7-one is sourced from PubChem (CID 101449075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).