(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C12H21NO6 — CID 13358891

IUPAC(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)O[C@H]([C@@H](O)[C@@H]2COC(C)(C)O2)[C@H](/C=N/O)O1
InChIInChI=1S/C12H21NO6/c1-11(2)16-6-8(18-11)9(14)10-7(5-13-15)17-12(3,4)19-10/h5,7-10,14-15H,6H2,1-4H3/b13-5+/t7-,8-,9-,10-/m0/s1
InChIKeyGCYSHDWLKNPSBV-UVTYHWSTSA-N
MW275.30 g/mol
LogP0.48
Rot. Bonds3

About (S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 13358891) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is (S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID13358891
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)O[C@H]([C@@H](O)[C@@H]2COC(C)(C)O2)[C@H](/C=N/O)O1
InChIInChI=1S/C12H21NO6/c1-11(2)16-6-8(18-11)9(14)10-7(5-13-15)17-12(3,4)19-10/h5,7-10,14-15H,6H2,1-4H3/b13-5+/t7-,8-,9-,10-/m0/s1
InChIKeyGCYSHDWLKNPSBV-UVTYHWSTSA-N
XLogP0.48
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
ethyl (E)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 6519224
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
(1R)-1-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102402641
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(R)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937196
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11162083
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[(R)-hydroxy(thiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 11244860
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[hydroxy(thiophen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 102244812
[(4R,5S)-5-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88611660
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
CID 12641543
(Z,3S)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1,3-dihydroxyprop-1-ene-2-diazonium
CID 11749151

Frequently Asked Questions

What is the IUPAC name of (S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of (S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 13358891) is (S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for (S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for (S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is CC1(C)O[C@H]([C@@H](O)[C@@H]2COC(C)(C)O2)[C@H](/C=N/O)O1.
What is the InChIKey of (S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is GCYSHDWLKNPSBV-UVTYHWSTSA-N. The full InChI is InChI=1S/C12H21NO6/c1-11(2)16-6-8(18-11)9(14)10-7(5-13-15)17-12(3,4)19-10/h5,7-10,14-15H,6H2,1-4H3/b13-5+/t7-,8-,9-,10-/m0/s1.
What are the key properties of (S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 275.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 13358891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).