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

C10H16O4 — CID 135242553

IUPAC(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC=CCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C10H16O4/c1-4-5-6-7(11)8-9(12-6)14-10(2,3)13-8/h4,6-9,11H,1,5H2,2-3H3/t6?,7-,8+,9+/m0/s1
InChIKeySUSNJGPKFATXCV-GSLILNRNSA-N
MW200.23 g/mol
LogP0.80
Rot. Bonds2

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

(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 135242553) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID135242553
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESC=CCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C10H16O4/c1-4-5-6-7(11)8-9(12-6)14-10(2,3)13-8/h4,6-9,11H,1,5H2,2-3H3/t6?,7-,8+,9+/m0/s1
InChIKeySUSNJGPKFATXCV-GSLILNRNSA-N
XLogP0.80
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3aR,6S)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aR,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 157156480
(3aR,5R,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(1R,2S,5R,7R)-9,9-dimethyl-3,6,8,10-tetraoxatricyclo[5.3.0.02,5]decane
CID 159120350
(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059
(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 20848807
(3aS,5S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89108856
(3aR,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 159327740
(3aR,5S,6R,6aR)-2,2-dimethyl-5-(methylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124541917
(3aR,5S,6S,7R,7aR)-5-(chloromethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 22826240
(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 161144945
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273
2,2-dimethyl-5-(morpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 53397847
[(5R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
CID 59948846

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (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) is (3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is C=CCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is SUSNJGPKFATXCV-GSLILNRNSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-5-6-7(11)8-9(12-6)14-10(2,3)13-8/h4,6-9,11H,1,5H2,2-3H3/t6?,7-,8+,9+/m0/s1.
What are the key properties of (3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 200.23 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 135242553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).