(3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

C9H14O4 — CID 11788694

IUPAC(3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESC=C[C@H]1O[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C9H14O4/c1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h4-8,10H,1H2,2-3H3/t5-,6+,7+,8+/m1/s1
InChIKeyGKEXXSPLHBSKEG-KVPKETBZSA-N
MW186.21 g/mol
LogP0.41
Rot. Bonds1

About (3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

(3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (PubChem CID 11788694) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
PubChem CID11788694
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESC=C[C@H]1O[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C9H14O4/c1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h4-8,10H,1H2,2-3H3/t5-,6+,7+,8+/m1/s1
InChIKeyGKEXXSPLHBSKEG-KVPKETBZSA-N
XLogP0.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol with MolForge

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Related Compounds

5,6-Dideoxy-1,2-O-isopropylidenehex-5-enofuranose
CID 111283
5,6-Dideoxy-1,2-O-isopropylidene-|A-D-xylo-hex-5-enofuranose
CID 10631404
(R)-1-((4R,5S)-2,2-Dimethyl-5-vinyl-1,3-dioxolan-4-yl)ethane-1,2-diol
CID 11063164
(3aR,4S,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 68047259
(3aR,5R,6S,6aR)-5-allyl-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89329032
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 155185118
[(3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 11735583
(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11084851
5,6-Dideoxy-l-arabino-hex-5-enofuranose
CID 11171050
(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11263931
(3AS,6S,6aS)-2,2-dimethyl-6-vinyltetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11344435
5-Ethenyl-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18534362

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (CID 11788694) is (3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is C=C[C@H]1O[C@H](O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The InChIKey is GKEXXSPLHBSKEG-KVPKETBZSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h4-8,10H,1H2,2-3H3/t5-,6+,7+,8+/m1/s1.
What are the key properties of (3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
(3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol has a molecular weight of 186.21 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 11788694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).