[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate

C13H20O5 — CID 134831053

IUPAC[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
SMILESC=CC[C@@H]1O[C@H](COC(C)=O)C2OC(C)(C)OC21
InChIInChI=1S/C13H20O5/c1-5-6-9-11-12(18-13(3,4)17-11)10(16-9)7-15-8(2)14/h5,9-12H,1,6-7H2,2-4H3/t9-,10+,11?,12?/m0/s1
InChIKeyLBZKDDYFMDRQQQ-DMOGRIERSA-N
MW256.30 g/mol
LogP1.41
Rot. Bonds4

About [(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate

[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate (PubChem CID 134831053) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
PubChem CID134831053
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
SMILESC=CC[C@@H]1O[C@H](COC(C)=O)C2OC(C)(C)OC21
InChIInChI=1S/C13H20O5/c1-5-6-9-11-12(18-13(3,4)17-11)10(16-9)7-15-8(2)14/h5,9-12H,1,6-7H2,2-4H3/t9-,10+,11?,12?/m0/s1
InChIKeyLBZKDDYFMDRQQQ-DMOGRIERSA-N
XLogP1.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
CID 56964933
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate
CID 101441101
[(2R,5S)-3,4-diacetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830803
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
(3aS,4R,6S,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852417
[(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3,6-dihydro-2H-pyran-6-yl] acetate
CID 134973115
1-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl acetate
CID 135009671
[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate
CID 154709846
(3aS,4R,6R,6aR)-6-but-3-enyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 10590194
(3aS,4R,6S,6aR)-6-but-3-enyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 10780421
[(1R,2R,6R,7R,9Z,11S)-4,4,13,13-tetramethyl-3,5,12,14-tetraoxatricyclo[9.3.0.02,6]tetradec-9-en-7-yl] acetate
CID 11012405
(1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one
CID 11127228

Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
The IUPAC name of [(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate (CID 134831053) is [(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate.
What is the SMILES notation for [(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
The canonical SMILES for [(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate is C=CC[C@@H]1O[C@H](COC(C)=O)C2OC(C)(C)OC21.
What is the InChIKey of [(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
The InChIKey is LBZKDDYFMDRQQQ-DMOGRIERSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-6-9-11-12(18-13(3,4)17-11)10(16-9)7-15-8(2)14/h5,9-12H,1,6-7H2,2-4H3/t9-,10+,11?,12?/m0/s1.
What are the key properties of [(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate has a molecular weight of 256.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate is sourced from PubChem (CID 134831053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).