(4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one

C13H24O4 — CID 23583269

IUPAC(4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one
SMILESCC(C)[C@H](O)[C@H](C)C(=O)CCC1(C)OCCO1
InChIInChI=1S/C13H24O4/c1-9(2)12(15)10(3)11(14)5-6-13(4)16-7-8-17-13/h9-10,12,15H,5-8H2,1-4H3/t10-,12+/m1/s1
InChIKeyIXWRVYBGCBNKJD-PWSUYJOCSA-N
MW244.33 g/mol
LogP1.75
Rot. Bonds6

About (4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one

(4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one (PubChem CID 23583269) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one.

Molecular Properties

Compound Name(4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one
PubChem CID23583269
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one
SMILESCC(C)[C@H](O)[C@H](C)C(=O)CCC1(C)OCCO1
InChIInChI=1S/C13H24O4/c1-9(2)12(15)10(3)11(14)5-6-13(4)16-7-8-17-13/h9-10,12,15H,5-8H2,1-4H3/t10-,12+/m1/s1
InChIKeyIXWRVYBGCBNKJD-PWSUYJOCSA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one with MolForge

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Related Compounds

2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol
CID 14689313
Se-methyl 3-(2-methyl-1,3-dioxolan-2-yl)propaneselenoate
CID 13496983
2-methyl-2-(3-methylbut-3-enyl)-1,3-dioxolane
CID 130120416
5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one;2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
CID 161106627
N-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-N-(3-oxobutyl)acetamide
CID 20642171
(E)-imino-[1-methoxy-4-(2-methyl-1,3-dioxolan-2-yl)-1-oxobutan-2-ylidene]azanium
CID 20831968
2-methyl-2-(3-methylpentyl)-1,3-dioxolane
CID 13315713
4-methyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)pentanamide
CID 110355247
2-ethyl-2,5-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octanoic acid
CID 70994716
methyl N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]carbamate
CID 57358884
2-(4-chlorobutyl)-2-methyl-1,3-dioxolane
CID 10965102
2-methyl-2-nonyl-1,3-dioxolane
CID 10013506

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one?
The IUPAC name of (4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one (CID 23583269) is (4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one.
What is the SMILES notation for (4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one?
The canonical SMILES for (4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one is CC(C)[C@H](O)[C@H](C)C(=O)CCC1(C)OCCO1.
What is the InChIKey of (4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one?
The InChIKey is IXWRVYBGCBNKJD-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H24O4/c1-9(2)12(15)10(3)11(14)5-6-13(4)16-7-8-17-13/h9-10,12,15H,5-8H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of (4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one?
(4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one has a molecular weight of 244.33 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-hydroxy-4,6-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one is sourced from PubChem (CID 23583269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).