(4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one

C12H20O6 — CID 11345980

IUPAC(4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)OCC(=O)[C@H]([C@@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C12H20O6/c1-11(2)16-6-8(17-11)9(14)10-7(13)5-15-12(3,4)18-10/h8-10,14H,5-6H2,1-4H3/t8-,9+,10-/m1/s1
InChIKeyFVIMRCJAAKVVQG-KXUCPTDWSA-N
MW260.29 g/mol
LogP0.22
Rot. Bonds2

About (4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one

(4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 11345980) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID11345980
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)OCC(=O)[C@H]([C@@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C12H20O6/c1-11(2)16-6-8(17-11)9(14)10-7(13)5-15-12(3,4)18-10/h8-10,14H,5-6H2,1-4H3/t8-,9+,10-/m1/s1
InChIKeyFVIMRCJAAKVVQG-KXUCPTDWSA-N
XLogP0.22
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one (CID 11345980) is (4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one is CC1(C)OCC(=O)[C@H]([C@@H](O)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is FVIMRCJAAKVVQG-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H20O6/c1-11(2)16-6-8(17-11)9(14)10-7(13)5-15-12(3,4)18-10/h8-10,14H,5-6H2,1-4H3/t8-,9+,10-/m1/s1.
What are the key properties of (4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one?
(4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 260.29 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 11345980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).