(6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one

C15H26O4 — CID 156582581

IUPAC(6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one
SMILESC[C@@H](CC[C@@H](O)C(C)(C)O)C1=CC(=O)[C@@](C)(O)CC1
InChIInChI=1S/C15H26O4/c1-10(5-6-12(16)14(2,3)18)11-7-8-15(4,19)13(17)9-11/h9-10,12,16,18-19H,5-8H2,1-4H3/t10-,12+,15-/m0/s1
InChIKeyAFUDZYKFARYMLS-NVBFEUDRSA-N
MW270.37 g/mol
LogP1.57
Rot. Bonds5

About (6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one

(6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one (PubChem CID 156582581) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one
PubChem CID156582581
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one
SMILESC[C@@H](CC[C@@H](O)C(C)(C)O)C1=CC(=O)[C@@](C)(O)CC1
InChIInChI=1S/C15H26O4/c1-10(5-6-12(16)14(2,3)18)11-7-8-15(4,19)13(17)9-11/h9-10,12,16,18-19H,5-8H2,1-4H3/t10-,12+,15-/m0/s1
InChIKeyAFUDZYKFARYMLS-NVBFEUDRSA-N
XLogP1.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of (6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one (CID 156582581) is (6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one is C[C@@H](CC[C@@H](O)C(C)(C)O)C1=CC(=O)[C@@](C)(O)CC1.
What is the InChIKey of (6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one?
The InChIKey is AFUDZYKFARYMLS-NVBFEUDRSA-N. The full InChI is InChI=1S/C15H26O4/c1-10(5-6-12(16)14(2,3)18)11-7-8-15(4,19)13(17)9-11/h9-10,12,16,18-19H,5-8H2,1-4H3/t10-,12+,15-/m0/s1.
What are the key properties of (6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one?
(6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one has a molecular weight of 270.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 156582581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).