(4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one

C11H18O5 — CID 170990650

IUPAC(4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one
SMILESCCCCOCC1=C[C@@H](O)[C@@H](O)[C@H](O)C1=O
InChIInChI=1S/C11H18O5/c1-2-3-4-16-6-7-5-8(12)10(14)11(15)9(7)13/h5,8,10-12,14-15H,2-4,6H2,1H3/t8-,10-,11-/m1/s1
InChIKeyNUSRHGHNNSJEDK-FBIMIBRVSA-N
MW230.26 g/mol
LogP-0.61
Rot. Bonds5

About (4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one

(4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one (PubChem CID 170990650) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one
PubChem CID170990650
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one
SMILESCCCCOCC1=C[C@@H](O)[C@@H](O)[C@H](O)C1=O
InChIInChI=1S/C11H18O5/c1-2-3-4-16-6-7-5-8(12)10(14)11(15)9(7)13/h5,8,10-12,14-15H,2-4,6H2,1H3/t8-,10-,11-/m1/s1
InChIKeyNUSRHGHNNSJEDK-FBIMIBRVSA-N
XLogP-0.61
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one (CID 170990650) is (4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one is CCCCOCC1=C[C@@H](O)[C@@H](O)[C@H](O)C1=O.
What is the InChIKey of (4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one?
The InChIKey is NUSRHGHNNSJEDK-FBIMIBRVSA-N. The full InChI is InChI=1S/C11H18O5/c1-2-3-4-16-6-7-5-8(12)10(14)11(15)9(7)13/h5,8,10-12,14-15H,2-4,6H2,1H3/t8-,10-,11-/m1/s1.
What are the key properties of (4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one?
(4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one has a molecular weight of 230.26 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 170990650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).