(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one

C13H22O5 — CID 162866524

IUPAC(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)[C@@H](O)[C@@H](O)[C@H](C)O
InChIInChI=1S/C13H22O5/c1-7-5-9(15)6-12(3,4)13(7,18)11(17)10(16)8(2)14/h5,8,10-11,14,16-18H,6H2,1-4H3/t8-,10-,11-,13-/m0/s1
InChIKeyOGBUVKKETBQQGV-DJFWLOJKSA-N
MW258.31 g/mol
LogP-0.23
Rot. Bonds3

About (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one

(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one (PubChem CID 162866524) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one
PubChem CID162866524
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)[C@@H](O)[C@@H](O)[C@H](C)O
InChIInChI=1S/C13H22O5/c1-7-5-9(15)6-12(3,4)13(7,18)11(17)10(16)8(2)14/h5,8,10-11,14,16-18H,6H2,1-4H3/t8-,10-,11-,13-/m0/s1
InChIKeyOGBUVKKETBQQGV-DJFWLOJKSA-N
XLogP-0.23
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one (CID 162866524) is (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)[C@@]1(O)[C@@H](O)[C@@H](O)[C@H](C)O.
What is the InChIKey of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one?
The InChIKey is OGBUVKKETBQQGV-DJFWLOJKSA-N. The full InChI is InChI=1S/C13H22O5/c1-7-5-9(15)6-12(3,4)13(7,18)11(17)10(16)8(2)14/h5,8,10-11,14,16-18H,6H2,1-4H3/t8-,10-,11-,13-/m0/s1.
What are the key properties of (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one?
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one has a molecular weight of 258.31 g/mol, XLogP of -0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1S,2S,3S)-1,2,3-trihydroxybutyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162866524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).