(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C12H20O6 — CID 11414284

IUPAC(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC=CCOC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C12H20O6/c1-4-5-15-6-7(13)9-8(14)10-11(16-9)18-12(2,3)17-10/h4,7-11,13-14H,1,5-6H2,2-3H3/t7-,8+,9-,10-,11-/m1/s1
InChIKeyQJOVTWMDMQOGSQ-RCZSTQMZSA-N
MW260.29 g/mol
LogP-0.21
Rot. Bonds5

About (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 11414284) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID11414284
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC=CCOC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C12H20O6/c1-4-5-15-6-7(13)9-8(14)10-11(16-9)18-12(2,3)17-10/h4,7-11,13-14H,1,5-6H2,2-3H3/t7-,8+,9-,10-,11-/m1/s1
InChIKeyQJOVTWMDMQOGSQ-RCZSTQMZSA-N
XLogP-0.21
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

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CID 11806201
1,2-O-Isopropylidene-alpha-D-glucofuranose
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Glucofuranose, 1,2-O-isopropylidene-, alpha-D-
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CID 151026
prop-2-en-1-yl 4-O-methyl-alpha-D-mannopyranoside
CID 124222715
Prop-2-En-1-Yl Beta-D-Galactofuranoside
CID 101552123
(2R,3R,4S,5R,6R)-2-(Allyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 11020396
Allyl alpha-D-mannopyranoside
CID 11183597
Allyl-beta-D-glucopyranoside
CID 11736138
1,2-O-Isopropylidene-a-d-glucofuranose
CID 2723655
alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-3-O-2-propenyl-
CID 209755

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 11414284) is (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is C=CCOC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is QJOVTWMDMQOGSQ-RCZSTQMZSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-5-15-6-7(13)9-8(14)10-11(16-9)18-12(2,3)17-10/h4,7-11,13-14H,1,5-6H2,2-3H3/t7-,8+,9-,10-,11-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 260.29 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-prop-2-enoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 11414284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).