4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione

C16H30O5 — CID 170053262

IUPAC4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione
SMILESCC(=O)CC(O)(CC[C@H](O)[C@H](O)C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C16H30O5/c1-10(2)13(19)12(18)7-8-16(21,9-11(3)17)14(20)15(4,5)6/h10,12-13,18-19,21H,7-9H2,1-6H3/t12-,13+,16?/m0/s1
InChIKeyXSANAPFPPJIKCR-FTLRAWMYSA-N
MW302.41 g/mol
LogP1.47
Rot. Bonds8

About 4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione

4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione (PubChem CID 170053262) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione.

Molecular Properties

Compound Name4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione
PubChem CID170053262
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione
SMILESCC(=O)CC(O)(CC[C@H](O)[C@H](O)C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C16H30O5/c1-10(2)13(19)12(18)7-8-16(21,9-11(3)17)14(20)15(4,5)6/h10,12-13,18-19,21H,7-9H2,1-6H3/t12-,13+,16?/m0/s1
InChIKeyXSANAPFPPJIKCR-FTLRAWMYSA-N
XLogP1.47
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione with MolForge

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Related Compounds

(4R)-4-hydroxy-4-[(4R)-4-hydroxy-5-methylhexyl]-6,6-dimethylheptane-2,5-dione
CID 163628252
(4R)-4-ethyl-4-hydroxy-6,6-dimethylheptane-2,5-dione
CID 163696091
(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one
CID 163886258
(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4,7-dihydroxy-7-methyloctan-2-one
CID 163886257
4-hydroxy-4-methylpentan-2-one
CID 87257073
2,6,6-trimethylheptan-3-ol
CID 20577986
3-hydroxy-3-propylhexane-2,5-dione
CID 57020206
(5R)-5-hydroxy-5,6-dimethylheptan-2-one
CID 14824861
(4S)-5-bromo-4-hydroxy-4-methylpentan-2-one
CID 155123975
4-hydroxy-4-methyl-5-phenylpentan-2-one
CID 121010182
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
sodium;4-hydroxy-4-methylpentan-2-one;chloride
CID 174855512

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione?
The IUPAC name of 4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione (CID 170053262) is 4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione.
What is the SMILES notation for 4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione?
The canonical SMILES for 4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione is CC(=O)CC(O)(CC[C@H](O)[C@H](O)C(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione?
The InChIKey is XSANAPFPPJIKCR-FTLRAWMYSA-N. The full InChI is InChI=1S/C16H30O5/c1-10(2)13(19)12(18)7-8-16(21,9-11(3)17)14(20)15(4,5)6/h10,12-13,18-19,21H,7-9H2,1-6H3/t12-,13+,16?/m0/s1.
What are the key properties of 4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione?
4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione has a molecular weight of 302.41 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3,4-dihydroxy-5-methylhexyl]-4-hydroxy-6,6-dimethylheptane-2,5-dione is sourced from PubChem (CID 170053262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).