(3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one

C11H20O3 — CID 88980996

IUPAC(3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one
SMILESC=C[C@@](C)(O)C(=O)[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C11H20O3/c1-6-11(5,14)10(13)8(4)9(12)7(2)3/h6-9,12,14H,1H2,2-5H3/t8-,9+,11-/m1/s1
InChIKeyGOJUROKSXMUKLM-WCABBAIRSA-N
MW200.28 g/mol
LogP1.15
Rot. Bonds5

About (3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one

(3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one (PubChem CID 88980996) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one.

Molecular Properties

Compound Name(3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one
PubChem CID88980996
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one
SMILESC=C[C@@](C)(O)C(=O)[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C11H20O3/c1-6-11(5,14)10(13)8(4)9(12)7(2)3/h6-9,12,14H,1H2,2-5H3/t8-,9+,11-/m1/s1
InChIKeyGOJUROKSXMUKLM-WCABBAIRSA-N
XLogP1.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one?
The IUPAC name of (3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one (CID 88980996) is (3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one.
What is the SMILES notation for (3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one?
The canonical SMILES for (3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one is C=C[C@@](C)(O)C(=O)[C@H](C)[C@@H](O)C(C)C.
What is the InChIKey of (3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one?
The InChIKey is GOJUROKSXMUKLM-WCABBAIRSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-11(5,14)10(13)8(4)9(12)7(2)3/h6-9,12,14H,1H2,2-5H3/t8-,9+,11-/m1/s1.
What are the key properties of (3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one?
(3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one has a molecular weight of 200.28 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-3,6-dihydroxy-3,5,7-trimethyloct-1-en-4-one is sourced from PubChem (CID 88980996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).