2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one

C15H22O3 — CID 162814531

IUPAC2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one
SMILESCC1C(O)CC2C(=O)C3=C(CC(C)(C)C3O)C21C
InChIInChI=1S/C15H22O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8,10,13,16,18H,5-6H2,1-4H3
InChIKeyVXKRUQOEWHSKEZ-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.68
Rot. Bonds

About 2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one

2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one (PubChem CID 162814531) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one.

Molecular Properties

Compound Name2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one
PubChem CID162814531
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one
SMILESCC1C(O)CC2C(=O)C3=C(CC(C)(C)C3O)C21C
InChIInChI=1S/C15H22O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8,10,13,16,18H,5-6H2,1-4H3
InChIKeyVXKRUQOEWHSKEZ-UHFFFAOYSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one?
The IUPAC name of 2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one (CID 162814531) is 2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one.
What is the SMILES notation for 2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one?
The canonical SMILES for 2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one is CC1C(O)CC2C(=O)C3=C(CC(C)(C)C3O)C21C.
What is the InChIKey of 2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one?
The InChIKey is VXKRUQOEWHSKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8,10,13,16,18H,5-6H2,1-4H3.
What are the key properties of 2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one?
2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one has a molecular weight of 250.34 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-3,3a,5,5-tetramethyl-1,2,3,4,6,7a-hexahydrocyclopenta[a]pentalen-7-one is sourced from PubChem (CID 162814531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).