(1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one

C15H26O4 — CID 139590232

IUPAC(1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one
SMILESCC(C)(O)[C@H](O)CC[C@]1(C)[C@H]2CC(=O)[C@](C)(O)[C@@H]1C2
InChIInChI=1S/C15H26O4/c1-13(2,18)11(16)5-6-14(3)9-7-10(14)15(4,19)12(17)8-9/h9-11,16,18-19H,5-8H2,1-4H3/t9-,10-,11-,14-,15-/m1/s1
InChIKeyJIZQPOREVYSPIW-KAILVDNBSA-N
MW270.37 g/mol
LogP1.26
Rot. Bonds4

About (1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one

(1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one (PubChem CID 139590232) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name(1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one
PubChem CID139590232
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one
SMILESCC(C)(O)[C@H](O)CC[C@]1(C)[C@H]2CC(=O)[C@](C)(O)[C@@H]1C2
InChIInChI=1S/C15H26O4/c1-13(2,18)11(16)5-6-14(3)9-7-10(14)15(4,19)12(17)8-9/h9-11,16,18-19H,5-8H2,1-4H3/t9-,10-,11-,14-,15-/m1/s1
InChIKeyJIZQPOREVYSPIW-KAILVDNBSA-N
XLogP1.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one?
The IUPAC name of (1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one (CID 139590232) is (1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for (1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one?
The canonical SMILES for (1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one is CC(C)(O)[C@H](O)CC[C@]1(C)[C@H]2CC(=O)[C@](C)(O)[C@@H]1C2.
What is the InChIKey of (1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one?
The InChIKey is JIZQPOREVYSPIW-KAILVDNBSA-N. The full InChI is InChI=1S/C15H26O4/c1-13(2,18)11(16)5-6-14(3)9-7-10(14)15(4,19)12(17)8-9/h9-11,16,18-19H,5-8H2,1-4H3/t9-,10-,11-,14-,15-/m1/s1.
What are the key properties of (1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one?
(1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one has a molecular weight of 270.37 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R)-6-[(3R)-3,4-dihydroxy-4-methylpentyl]-2-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 139590232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).