(4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one

C9H14O4 — CID 146684213

IUPAC(4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one
SMILESCOC1=CC(=O)[C@@](C)(CO)[C@H]1CO
InChIInChI=1S/C9H14O4/c1-9(5-11)6(4-10)7(13-2)3-8(9)12/h3,6,10-11H,4-5H2,1-2H3/t6-,9-/m0/s1
InChIKeyMSZSQOJGELKKNS-RCOVLWMOSA-N
MW186.21 g/mol
LogP-0.29
Rot. Bonds3

About (4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one

(4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one (PubChem CID 146684213) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one
PubChem CID146684213
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one
SMILESCOC1=CC(=O)[C@@](C)(CO)[C@H]1CO
InChIInChI=1S/C9H14O4/c1-9(5-11)6(4-10)7(13-2)3-8(9)12/h3,6,10-11H,4-5H2,1-2H3/t6-,9-/m0/s1
InChIKeyMSZSQOJGELKKNS-RCOVLWMOSA-N
XLogP-0.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one (CID 146684213) is (4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one is COC1=CC(=O)[C@@](C)(CO)[C@H]1CO.
What is the InChIKey of (4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one?
The InChIKey is MSZSQOJGELKKNS-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(5-11)6(4-10)7(13-2)3-8(9)12/h3,6,10-11H,4-5H2,1-2H3/t6-,9-/m0/s1.
What are the key properties of (4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one?
(4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one has a molecular weight of 186.21 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-bis(hydroxymethyl)-3-methoxy-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 146684213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).