(3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

C12H20O5 — CID 10243538

IUPAC(3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESC=CCC[C@@]1(O)[C@@H](CO)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O5/c1-4-5-6-12(14)8(7-13)15-10-9(12)16-11(2,3)17-10/h4,8-10,13-14H,1,5-7H2,2-3H3/t8-,9+,10-,12-/m1/s1
InChIKeyYKJORGRBMKVOPP-DTHBNOIPSA-N
MW244.29 g/mol
LogP0.55
Rot. Bonds4

About (3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 10243538) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID10243538
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESC=CCC[C@@]1(O)[C@@H](CO)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O5/c1-4-5-6-12(14)8(7-13)15-10-9(12)16-11(2,3)17-10/h4,8-10,13-14H,1,5-7H2,2-3H3/t8-,9+,10-,12-/m1/s1
InChIKeyYKJORGRBMKVOPP-DTHBNOIPSA-N
XLogP0.55
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

(3aR,5R,6S,6aR)-5,6-bis(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 58503396
N-[(3aR,5S,6S,6aR)-6-ethenyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2,2,2-trichloroacetamide
CID 102257066
(1R)-1-[(5R,6S,6aR)-6-butyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 54001420
[(4R,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]methanol
CID 11344917
(1S)-1-[(3aR,5R,6R,6aR)-6-hydroxy-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 156705341
4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol
CID 11046132
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 102001560
[(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
(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(2S,3R,4S,5R)-5-ethyl-4-methyloxolane-2,3,4-triol
CID 161098410
(3aS,4R,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
CID 102391654
(3aS,4S,5R,7aS)-2,2-dimethyl-4-prop-2-enyl-5,7a-dihydro-3aH-1,3-benzodioxole-4,5-diol
CID 102391657
(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135242553

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 10243538) is (3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is C=CCC[C@@]1(O)[C@@H](CO)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is YKJORGRBMKVOPP-DTHBNOIPSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-5-6-12(14)8(7-13)15-10-9(12)16-11(2,3)17-10/h4,8-10,13-14H,1,5-7H2,2-3H3/t8-,9+,10-,12-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 244.29 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-6-but-3-enyl-5-(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10243538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).