(3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one

C14H24O6 — CID 135036960

IUPAC(3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one
SMILESC[C@H]1OC(C)(C)O[C@H]1O[C@H]1COCCCC(O)CC1=O
InChIInChI=1S/C14H24O6/c1-9-13(20-14(2,3)19-9)18-12-8-17-6-4-5-10(15)7-11(12)16/h9-10,12-13,15H,4-8H2,1-3H3/t9-,10?,12+,13-/m1/s1
InChIKeyQPOPYVZOEHFZGA-HHPMFDKESA-N
MW288.34 g/mol
LogP1.00
Rot. Bonds2

About (3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one

(3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one (PubChem CID 135036960) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one.

Molecular Properties

Compound Name(3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one
PubChem CID135036960
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name(3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one
SMILESC[C@H]1OC(C)(C)O[C@H]1O[C@H]1COCCCC(O)CC1=O
InChIInChI=1S/C14H24O6/c1-9-13(20-14(2,3)19-9)18-12-8-17-6-4-5-10(15)7-11(12)16/h9-10,12-13,15H,4-8H2,1-3H3/t9-,10?,12+,13-/m1/s1
InChIKeyQPOPYVZOEHFZGA-HHPMFDKESA-N
XLogP1.00
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one?
The IUPAC name of (3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one (CID 135036960) is (3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one.
What is the SMILES notation for (3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one?
The canonical SMILES for (3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one is C[C@H]1OC(C)(C)O[C@H]1O[C@H]1COCCCC(O)CC1=O.
What is the InChIKey of (3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one?
The InChIKey is QPOPYVZOEHFZGA-HHPMFDKESA-N. The full InChI is InChI=1S/C14H24O6/c1-9-13(20-14(2,3)19-9)18-12-8-17-6-4-5-10(15)7-11(12)16/h9-10,12-13,15H,4-8H2,1-3H3/t9-,10?,12+,13-/m1/s1.
What are the key properties of (3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one?
(3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one has a molecular weight of 288.34 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-hydroxy-3-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxy]oxonan-4-one is sourced from PubChem (CID 135036960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).