(1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione

C15H20O3 — CID 156581337

IUPAC(1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione
SMILESCC1=C2[C@H](O)C(=O)[C@H](C)[C@@H]2[C@@H]2[C@H](CC1=O)C2(C)C
InChIInChI=1S/C15H20O3/c1-6-9(16)5-8-12(15(8,3)4)10-7(2)13(17)14(18)11(6)10/h7-8,10,12,14,18H,5H2,1-4H3/t7-,8+,10+,12+,14+/m1/s1
InChIKeyURVWKOSASHZFEO-BGUASBQGSA-N
MW248.32 g/mol
LogP1.74
Rot. Bonds

About (1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione

(1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione (PubChem CID 156581337) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione.

Molecular Properties

Compound Name(1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione
PubChem CID156581337
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione
SMILESCC1=C2[C@H](O)C(=O)[C@H](C)[C@@H]2[C@@H]2[C@H](CC1=O)C2(C)C
InChIInChI=1S/C15H20O3/c1-6-9(16)5-8-12(15(8,3)4)10-7(2)13(17)14(18)11(6)10/h7-8,10,12,14,18H,5H2,1-4H3/t7-,8+,10+,12+,14+/m1/s1
InChIKeyURVWKOSASHZFEO-BGUASBQGSA-N
XLogP1.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione?
The IUPAC name of (1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione (CID 156581337) is (1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione.
What is the SMILES notation for (1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione?
The canonical SMILES for (1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione is CC1=C2[C@H](O)C(=O)[C@H](C)[C@@H]2[C@@H]2[C@H](CC1=O)C2(C)C.
What is the InChIKey of (1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione?
The InChIKey is URVWKOSASHZFEO-BGUASBQGSA-N. The full InChI is InChI=1S/C15H20O3/c1-6-9(16)5-8-12(15(8,3)4)10-7(2)13(17)14(18)11(6)10/h7-8,10,12,14,18H,5H2,1-4H3/t7-,8+,10+,12+,14+/m1/s1.
What are the key properties of (1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione?
(1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione has a molecular weight of 248.32 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,5S,7R,7aS,7bS)-5-hydroxy-1,1,4,7-tetramethyl-1a,2,5,7,7a,7b-hexahydrocyclopropa[e]azulene-3,6-dione is sourced from PubChem (CID 156581337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).