(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol

C9H18O6 — CID 123134144

IUPAC(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
SMILESCC1(C)OC[C@@H]([C@@H](O)[C@H](O)[C@@H](O)CO)O1
InChIInChI=1S/C9H18O6/c1-9(2)14-4-6(15-9)8(13)7(12)5(11)3-10/h5-8,10-13H,3-4H2,1-2H3/t5-,6-,7+,8+/m0/s1
InChIKeyCWNIYRGNKYHYHW-RULNZFCNSA-N
MW222.24 g/mol
LogP-1.79
Rot. Bonds4

About (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol

(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol (PubChem CID 123134144) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
PubChem CID123134144
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
SMILESCC1(C)OC[C@@H]([C@@H](O)[C@H](O)[C@@H](O)CO)O1
InChIInChI=1S/C9H18O6/c1-9(2)14-4-6(15-9)8(13)7(12)5(11)3-10/h5-8,10-13H,3-4H2,1-2H3/t5-,6-,7+,8+/m0/s1
InChIKeyCWNIYRGNKYHYHW-RULNZFCNSA-N
XLogP-1.79
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol with MolForge

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Related Compounds

(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
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
(2S,3R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol
CID 14061487
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
1,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 20700280
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 67908646
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one
CID 101217854
(1S,2S)-1,2-bis[(4R)-2-(deuteriomethyl)-2-methyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 57154703
(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428079
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
CID 12641543
(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 59052003
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol (CID 123134144) is (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol is CC1(C)OC[C@@H]([C@@H](O)[C@H](O)[C@@H](O)CO)O1.
What is the InChIKey of (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol?
The InChIKey is CWNIYRGNKYHYHW-RULNZFCNSA-N. The full InChI is InChI=1S/C9H18O6/c1-9(2)14-4-6(15-9)8(13)7(12)5(11)3-10/h5-8,10-13H,3-4H2,1-2H3/t5-,6-,7+,8+/m0/s1.
What are the key properties of (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol?
(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol has a molecular weight of 222.24 g/mol, XLogP of -1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 123134144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).