[(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol

C9H16O4 — CID 131019543

IUPAC[(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol
SMILESCC1(C)OC[C@H](C[C@H]2O[C@H]2CO)O1
InChIInChI=1S/C9H16O4/c1-9(2)11-5-6(13-9)3-7-8(4-10)12-7/h6-8,10H,3-5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyNDNXQJNAVCXFMT-RNJXMRFFSA-N
MW188.22 g/mol
LogP0.29
Rot. Bonds3

About [(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol

[(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol (PubChem CID 131019543) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is [(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol
PubChem CID131019543
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name[(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol
SMILESCC1(C)OC[C@H](C[C@H]2O[C@H]2CO)O1
InChIInChI=1S/C9H16O4/c1-9(2)11-5-6(13-9)3-7-8(4-10)12-7/h6-8,10H,3-5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyNDNXQJNAVCXFMT-RNJXMRFFSA-N
XLogP0.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
(2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
CID 102044354
(4R)-4-(cyclopropylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 123766397
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;1,3-dioxolane
CID 67855478
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hexan-1-ol
CID 19391800
4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-2-yl]butan-1-ol;ethane
CID 143795506
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 23541087
[5-[5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentyl]oxolan-2-yl]oxolan-2-yl]methanol
CID 132528973
CID 59269279
CID 59269279
(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine;hydrochloride
CID 21466688
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]thiohydroxylamine
CID 59058282

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol?
The IUPAC name of [(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol (CID 131019543) is [(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol is CC1(C)OC[C@H](C[C@H]2O[C@H]2CO)O1.
What is the InChIKey of [(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol?
The InChIKey is NDNXQJNAVCXFMT-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H16O4/c1-9(2)11-5-6(13-9)3-7-8(4-10)12-7/h6-8,10H,3-5H2,1-2H3/t6-,7+,8-/m0/s1.
What are the key properties of [(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol?
[(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol has a molecular weight of 188.22 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol is sourced from PubChem (CID 131019543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).