(4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one

C10H18O3 — CID 59787451

IUPAC(4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one
SMILESCC(C)[C@@H]1C[C@H](C(C)C)OC(=O)O1
InChIInChI=1S/C10H18O3/c1-6(2)8-5-9(7(3)4)13-10(11)12-8/h6-9H,5H2,1-4H3/t8-,9+
InChIKeyPGFAVJKJGUECTB-DTORHVGOSA-N
MW186.25 g/mol
LogP2.59
Rot. Bonds2

About (4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one

(4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one (PubChem CID 59787451) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one
PubChem CID59787451
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one
SMILESCC(C)[C@@H]1C[C@H](C(C)C)OC(=O)O1
InChIInChI=1S/C10H18O3/c1-6(2)8-5-9(7(3)4)13-10(11)12-8/h6-9H,5H2,1-4H3/t8-,9+
InChIKeyPGFAVJKJGUECTB-DTORHVGOSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one?
The IUPAC name of (4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one (CID 59787451) is (4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one.
What is the SMILES notation for (4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one?
The canonical SMILES for (4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one is CC(C)[C@@H]1C[C@H](C(C)C)OC(=O)O1.
What is the InChIKey of (4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one?
The InChIKey is PGFAVJKJGUECTB-DTORHVGOSA-N. The full InChI is InChI=1S/C10H18O3/c1-6(2)8-5-9(7(3)4)13-10(11)12-8/h6-9H,5H2,1-4H3/t8-,9+.
What are the key properties of (4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one?
(4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one has a molecular weight of 186.25 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one is sourced from PubChem (CID 59787451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).