6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid

C15H20O5 — CID 23902318

IUPAC6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid
SMILESCC1OC(=O)CC2C(C(=O)O)=CC3(O)CC(C)(C)CC123
InChIInChI=1S/C15H20O5/c1-8-15-7-13(2,3)6-14(15,19)5-9(12(17)18)10(15)4-11(16)20-8/h5,8,10,19H,4,6-7H2,1-3H3,(H,17,18)
InChIKeyNZDBPVXTJUPDKC-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.50
Rot. Bonds1

About 6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid

6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid (PubChem CID 23902318) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid.

Molecular Properties

Compound Name6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid
PubChem CID23902318
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid
SMILESCC1OC(=O)CC2C(C(=O)O)=CC3(O)CC(C)(C)CC123
InChIInChI=1S/C15H20O5/c1-8-15-7-13(2,3)6-14(15,19)5-9(12(17)18)10(15)4-11(16)20-8/h5,8,10,19H,4,6-7H2,1-3H3,(H,17,18)
InChIKeyNZDBPVXTJUPDKC-UHFFFAOYSA-N
XLogP1.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid?
The IUPAC name of 6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid (CID 23902318) is 6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid.
What is the SMILES notation for 6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid?
The canonical SMILES for 6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid is CC1OC(=O)CC2C(C(=O)O)=CC3(O)CC(C)(C)CC123.
What is the InChIKey of 6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid?
The InChIKey is NZDBPVXTJUPDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-15-7-13(2,3)6-14(15,19)5-9(12(17)18)10(15)4-11(16)20-8/h5,8,10,19H,4,6-7H2,1-3H3,(H,17,18).
What are the key properties of 6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid?
6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-hydroxy-1,8,8-trimethyl-3-oxo-4,4a,7,9-tetrahydro-1H-pentaleno[6a,1-c]pyran-5-carboxylic acid is sourced from PubChem (CID 23902318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).