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

C11H20O4 — CID 14444543

IUPAC(5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one
SMILESCC[C@H](O)C(=O)CCCC1(C)OCCO1
InChIInChI=1S/C11H20O4/c1-3-9(12)10(13)5-4-6-11(2)14-7-8-15-11/h9,12H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyKOODHALHDYEMJO-VIFPVBQESA-N
MW216.28 g/mol
LogP1.26
Rot. Bonds6

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

(5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one (PubChem CID 14444543) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one
PubChem CID14444543
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one
SMILESCC[C@H](O)C(=O)CCCC1(C)OCCO1
InChIInChI=1S/C11H20O4/c1-3-9(12)10(13)5-4-6-11(2)14-7-8-15-11/h9,12H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyKOODHALHDYEMJO-VIFPVBQESA-N
XLogP1.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methoxy-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one
CID 10774464
4-Hydroxy-7-(2-methyl-1,3-dioxolan-2-yl)heptan-3-one
CID 14258224
5-Hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)-heptan-3-one
CID 129738466
4-(6-Carboxyhexyl)-2,2-dimethyl-5-oxo-1,3-dioxolane
CID 12760709
5-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypentan-2-one
CID 58058293
(3S,4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypentan-2-one
CID 59885962
4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one
CID 71031658
(4S)-4-hydroxy-5-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentan-2-one
CID 118551569
(7S)-1-(1,3-dioxolan-2-yl)-7-hydroxydecan-3-one
CID 132155465
1-[4-(2-Methoxypropan-2-yloxy)-5-methyloxolan-2-yl]ethanone;propane-2,2-diol
CID 142879767
3-Hydroxy-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-one
CID 174677704
9-[5-(6-Hydroxyhexyl)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-one
CID 10521277

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one?
The IUPAC name of (5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one (CID 14444543) is (5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one.
What is the SMILES notation for (5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one?
The canonical SMILES for (5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one is CC[C@H](O)C(=O)CCCC1(C)OCCO1.
What is the InChIKey of (5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one?
The InChIKey is KOODHALHDYEMJO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20O4/c1-3-9(12)10(13)5-4-6-11(2)14-7-8-15-11/h9,12H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one?
(5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one has a molecular weight of 216.28 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-1-(2-methyl-1,3-dioxolan-2-yl)heptan-4-one is sourced from PubChem (CID 14444543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).