(4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one

C8H12O3 — CID 139123682

IUPAC(4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one
SMILESCC1=C[C@H](CO)[C@@H](CO)C1=O
InChIInChI=1S/C8H12O3/c1-5-2-6(3-9)7(4-10)8(5)11/h2,6-7,9-10H,3-4H2,1H3/t6-,7-/m1/s1
InChIKeyKKPZMIRQCQDIGP-RNFRBKRXSA-N
MW156.18 g/mol
LogP-0.27
Rot. Bonds2

About (4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one

(4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one (PubChem CID 139123682) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one
PubChem CID139123682
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one
SMILESCC1=C[C@H](CO)[C@@H](CO)C1=O
InChIInChI=1S/C8H12O3/c1-5-2-6(3-9)7(4-10)8(5)11/h2,6-7,9-10H,3-4H2,1H3/t6-,7-/m1/s1
InChIKeyKKPZMIRQCQDIGP-RNFRBKRXSA-N
XLogP-0.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Litseaverticillol A
CID 6473812
Litseaverticillol B
CID 6478025
Litseaverticillol C
CID 6478026
(4S,5R)-5-(2-hydroxyethyl)-4-(hydroxymethyl)-3-methylcyclopent-2-en-1-one
CID 101910086
(4R)-4-(hydroxymethyl)-3-methylcyclopent-2-en-1-one
CID 642551
4-(Hydroxymethyl)-2-methylcyclopent-2-en-1-one
CID 91126189
1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone
CID 134969127
(4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one
CID 11521512
(4R,5R)-5-(2-hydroxyethyl)-4-methylcyclopent-2-en-1-one
CID 14160091
(4R,5S)-5-(2-hydroxyethyl)-4-methylcyclopent-2-en-1-one
CID 130949692
3-Methyl-4-methylol-cyclopent-2-en-1-one
CID 13699645
4-(Hydroxymethyl)-2,3-dimethyl-5-methylidenecyclopent-2-en-1-one
CID 130027550

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one (CID 139123682) is (4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one is CC1=C[C@H](CO)[C@@H](CO)C1=O.
What is the InChIKey of (4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one?
The InChIKey is KKPZMIRQCQDIGP-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-2-6(3-9)7(4-10)8(5)11/h2,6-7,9-10H,3-4H2,1H3/t6-,7-/m1/s1.
What are the key properties of (4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one?
(4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one has a molecular weight of 156.18 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-bis(hydroxymethyl)-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 139123682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).