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

C9H16O4 — CID 131201511

IUPAC[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
SMILESCC1(C)OC[C@@H]([C@@H]2O[C@]2(C)CO)O1
InChIInChI=1S/C9H16O4/c1-8(2)11-4-6(12-8)7-9(3,5-10)13-7/h6-7,10H,4-5H2,1-3H3/t6-,7-,9+/m0/s1
InChIKeyUNGPVHZMYXJHQE-ACLDMZEESA-N
MW188.22 g/mol
LogP0.29
Rot. Bonds2

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

[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol (PubChem CID 131201511) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is [(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
PubChem CID131201511
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
SMILESCC1(C)OC[C@@H]([C@@H]2O[C@]2(C)CO)O1
InChIInChI=1S/C9H16O4/c1-8(2)11-4-6(12-8)7-9(3,5-10)13-7/h6-7,10H,4-5H2,1-3H3/t6-,7-,9+/m0/s1
InChIKeyUNGPVHZMYXJHQE-ACLDMZEESA-N
XLogP0.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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'}

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

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Related Compounds

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 175677124
[(3aR,5S,6R,6aR)-6-amino-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methanol
CID 134975146
[2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]methanol
CID 85125788
[(1R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
CID 117066508
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyloxirane-2-carbaldehyde
CID 130035501
(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-ol
CID 11652206
[(1S,3R,4R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)cyclopentyl]methanol
CID 142059683
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethylcyclopentyl]-2,2-dimethyl-1,3-dioxolane
CID 70943603
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
CID 55303426

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol?
The IUPAC name of [(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol (CID 131201511) is [(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol.
What is the SMILES notation for [(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol?
The canonical SMILES for [(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol is CC1(C)OC[C@@H]([C@@H]2O[C@]2(C)CO)O1.
What is the InChIKey of [(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol?
The InChIKey is UNGPVHZMYXJHQE-ACLDMZEESA-N. The full InChI is InChI=1S/C9H16O4/c1-8(2)11-4-6(12-8)7-9(3,5-10)13-7/h6-7,10H,4-5H2,1-3H3/t6-,7-,9+/m0/s1.
What are the key properties of [(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol?
[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol has a molecular weight of 188.22 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol is sourced from PubChem (CID 131201511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).