[(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol

C10H14O4 — CID 130990439

IUPAC[(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
SMILESC#C[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CO
InChIInChI=1S/C10H14O4/c1-4-6-7(5-11)12-9-8(6)13-10(2,3)14-9/h1,6-9,11H,5H2,2-3H3/t6-,7+,8+,9+/m0/s1
InChIKeyVNYMVXSJUYDTLM-JQCXWYLXSA-N
MW198.22 g/mol
LogP0.10
Rot. Bonds1

About [(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol

[(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol (PubChem CID 130990439) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
PubChem CID130990439
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
SMILESC#C[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CO
InChIInChI=1S/C10H14O4/c1-4-6-7(5-11)12-9-8(6)13-10(2,3)14-9/h1,6-9,11H,5H2,2-3H3/t6-,7+,8+,9+/m0/s1
InChIKeyVNYMVXSJUYDTLM-JQCXWYLXSA-N
XLogP0.10
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol with MolForge

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Related Compounds

[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 10266785
[(1R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 67476439
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288
[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70793572
[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057909
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 11805484
(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The IUPAC name of [(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol (CID 130990439) is [(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol.
What is the SMILES notation for [(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The canonical SMILES for [(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol is C#C[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CO.
What is the InChIKey of [(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The InChIKey is VNYMVXSJUYDTLM-JQCXWYLXSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-6-7(5-11)12-9-8(6)13-10(2,3)14-9/h1,6-9,11H,5H2,2-3H3/t6-,7+,8+,9+/m0/s1.
What are the key properties of [(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
[(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol has a molecular weight of 198.22 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol is sourced from PubChem (CID 130990439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).