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

C12H20O6 — CID 11118793

IUPAC(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@@H]([C@H](O)[C@H]2COC(C)(C)O2)[C@@H](C=O)O1
InChIInChI=1S/C12H20O6/c1-11(2)15-6-8(17-11)9(14)10-7(5-13)16-12(3,4)18-10/h5,7-10,14H,6H2,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyVSAVRERYWZDSQR-ZYUZMQFOSA-N
MW260.29 g/mol
LogP0.22
Rot. Bonds3

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

(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 11118793) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID11118793
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@@H]([C@H](O)[C@H]2COC(C)(C)O2)[C@@H](C=O)O1
InChIInChI=1S/C12H20O6/c1-11(2)15-6-8(17-11)9(14)10-7(5-13)16-12(3,4)18-10/h5,7-10,14H,6H2,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyVSAVRERYWZDSQR-ZYUZMQFOSA-N
XLogP0.22
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Kojibiose
CID 164939
Sophorose
CID 92797
Rutinose
CID 5460038
Inulobiose
CID 21155828
(5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolane-2,3-dione
CID 54523248
2-O-(6-deoxy-alpha-L-galactopyranosyl)-D-galactose
CID 9548873
2,3,4,6-Tetra-O-methyl-D-mannose
CID 54041802
4-O-beta-L-Galactopyranosyl-3,6-anhydro-L-galactose
CID 18669501
(2S)-2-hydroxy-2-[(2S,3R,4S)-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde
CID 88399957
Inulotriose
CID 101708615
3-O-a-L-Fucopyranosyl-D-glucose
CID 53477882
Carrabiose
CID 130476787

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 11118793) is (4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CC1(C)O[C@@H]([C@H](O)[C@H]2COC(C)(C)O2)[C@@H](C=O)O1.
What is the InChIKey of (4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is VSAVRERYWZDSQR-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H20O6/c1-11(2)15-6-8(17-11)9(14)10-7(5-13)16-12(3,4)18-10/h5,7-10,14H,6H2,1-4H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of (4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 260.29 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 11118793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).