(5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one

C8H12O5 — CID 122706403

IUPAC(5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
SMILESCOC1=C(O)C[C@](O)(CO)CC1=O
InChIInChI=1S/C8H12O5/c1-13-7-5(10)2-8(12,4-9)3-6(7)11/h9-10,12H,2-4H2,1H3/t8-/m1/s1
InChIKeyZONRIYAALKITGT-MRVPVSSYSA-N
MW188.18 g/mol
LogP-0.51
Rot. Bonds2

About (5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one

(5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one (PubChem CID 122706403) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
PubChem CID122706403
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
SMILESCOC1=C(O)C[C@](O)(CO)CC1=O
InChIInChI=1S/C8H12O5/c1-13-7-5(10)2-8(12,4-9)3-6(7)11/h9-10,12H,2-4H2,1H3/t8-/m1/s1
InChIKeyZONRIYAALKITGT-MRVPVSSYSA-N
XLogP-0.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one?
The IUPAC name of (5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one (CID 122706403) is (5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one?
The canonical SMILES for (5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one is COC1=C(O)C[C@](O)(CO)CC1=O.
What is the InChIKey of (5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one?
The InChIKey is ZONRIYAALKITGT-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12O5/c1-13-7-5(10)2-8(12,4-9)3-6(7)11/h9-10,12H,2-4H2,1H3/t8-/m1/s1.
What are the key properties of (5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one?
(5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one has a molecular weight of 188.18 g/mol, XLogP of -0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,5-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 122706403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).