(4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C12H18O3 — CID 102124555

IUPAC(4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCCCC1=C2[C@H](CC1=O)C[C@H](O)[C@H]2O
InChIInChI=1S/C12H18O3/c1-2-3-4-8-9(13)5-7-6-10(14)12(15)11(7)8/h7,10,12,14-15H,2-6H2,1H3/t7-,10+,12-/m1/s1
InChIKeyFUEROKUUDQIMIO-INNHCVQGSA-N
MW210.27 g/mol
LogP1.19
Rot. Bonds3

About (4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one

(4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 102124555) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID102124555
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCCCC1=C2[C@H](CC1=O)C[C@H](O)[C@H]2O
InChIInChI=1S/C12H18O3/c1-2-3-4-8-9(13)5-7-6-10(14)12(15)11(7)8/h7,10,12,14-15H,2-6H2,1H3/t7-,10+,12-/m1/s1
InChIKeyFUEROKUUDQIMIO-INNHCVQGSA-N
XLogP1.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one with MolForge

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Related Compounds

(4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 11048429
4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one
CID 51136325
3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 15273444
1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
CID 18402405
(3aS)-1-hexyl-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
CID 100920332
2,3-dibutyl-4-hydroxycyclobut-2-en-1-one
CID 15723252
(4R)-4-hydroxy-2-pentylcyclopent-2-en-1-one
CID 13158022
2,3-dibutylcyclohexa-2,5-diene-1,4-dione
CID 18356690
3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
CID 163063918
3-hydroxy-2-pentylcyclohex-2-en-1-one
CID 70170609
2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
CID 22392317
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 102124555) is (4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CCCCC1=C2[C@H](CC1=O)C[C@H](O)[C@H]2O.
What is the InChIKey of (4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is FUEROKUUDQIMIO-INNHCVQGSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-8-9(13)5-7-6-10(14)12(15)11(7)8/h7,10,12,14-15H,2-6H2,1H3/t7-,10+,12-/m1/s1.
What are the key properties of (4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6aS)-3-butyl-4,5-dihydroxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 102124555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).