1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C12H20O6 — CID 11737055

IUPAC1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(O)CO
InChIInChI=1S/C12H20O6/c1-4-5-15-9-8(7(14)6-13)16-11-10(9)17-12(2,3)18-11/h4,7-11,13-14H,1,5-6H2,2-3H3/t7?,8-,9+,10-,11-/m1/s1
InChIKeyVDYKNTOTGMSBHC-OXKBGPBOSA-N
MW260.29 g/mol
LogP-0.21
Rot. Bonds5

About 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 11737055) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
PubChem CID11737055
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(O)CO
InChIInChI=1S/C12H20O6/c1-4-5-15-9-8(7(14)6-13)16-11-10(9)17-12(2,3)18-11/h4,7-11,13-14H,1,5-6H2,2-3H3/t7?,8-,9+,10-,11-/m1/s1
InChIKeyVDYKNTOTGMSBHC-OXKBGPBOSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol with MolForge

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Related Compounds

1,3-Dioxolane-4-butanol, 2-ethenyl-
CID 21216986
(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11806201
1,2-O-Isopropylidene-alpha-D-glucofuranose
CID 87704
Glucofuranose, 1,2-O-isopropylidene-, alpha-D-
CID 219905
Allyl galactopyranoside
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 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The IUPAC name of 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 11737055) is 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is C=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(O)CO.
What is the InChIKey of 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The InChIKey is VDYKNTOTGMSBHC-OXKBGPBOSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-5-15-9-8(7(14)6-13)16-11-10(9)17-12(2,3)18-11/h4,7-11,13-14H,1,5-6H2,2-3H3/t7?,8-,9+,10-,11-/m1/s1.
What are the key properties of 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol 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 1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 11737055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).