(3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C8H10O — CID 12935872

IUPAC(3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESO=C1C=C[C@@H]2CCC[C@H]12
InChIInChI=1S/C8H10O/c9-8-5-4-6-2-1-3-7(6)8/h4-7H,1-3H2/t6-,7-/m0/s1
InChIKeyUEXAPTKKGSUHFH-BQBZGAKWSA-N
MW122.17 g/mol
LogP1.54
Rot. Bonds

About (3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

(3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 12935872) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is (3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID12935872
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name(3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESO=C1C=C[C@@H]2CCC[C@H]12
InChIInChI=1S/C8H10O/c9-8-5-4-6-2-1-3-7(6)8/h4-7H,1-3H2/t6-,7-/m0/s1
InChIKeyUEXAPTKKGSUHFH-BQBZGAKWSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-Methanonaphthalene-5,8-dione, 1,4,4a,8a-tetrahydro-
CID 79150
3a,4,7,7a-Tetrahydro-1H-4,7-methanoindene-1,8-dione
CID 420297
Methyl (8,9,10-trinorborn-5-en-2-yl) ketone
CID 107366
2-Cyclopentylcyclohexa-2,5-diene-1,4-dione
CID 57303200
endo-3a,4,7,7a-Tetrahydro-4,7-methanoinden-1-one
CID 138530
(5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one
CID 58602370
(5E)-4-butyl-5-(2-methylpropylidene)cyclopent-2-en-1-one
CID 58602380
Spiro[4.5]dec-8-en-7-one
CID 15210238
4,7-Methano-5H-inden-5-one, 1,3a,4,6,7,7a(or 3,3a,4,6,7,7a)-hexahydro-
CID 119682
Npc49536
CID 578893
2-Cyclopenten-1-one, 2-cyclopentyl-
CID 89673
Spiro(4.4)non-3-en-2-one
CID 13661813

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of (3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 12935872) is (3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for (3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for (3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is O=C1C=C[C@@H]2CCC[C@H]12.
What is the InChIKey of (3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is UEXAPTKKGSUHFH-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H10O/c9-8-5-4-6-2-1-3-7(6)8/h4-7H,1-3H2/t6-,7-/m0/s1.
What are the key properties of (3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
(3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 122.17 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 12935872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).