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

C15H24O5 — CID 73057325

IUPAC[(3aR,4R,6S,6aS)-2,2-diethyl-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)[C@H]2OC(CC)(CC)O[C@H]21
InChIInChI=1S/C15H24O5/c1-5-8-11-13-14(12(18-11)9-17-10(4)16)20-15(6-2,7-3)19-13/h5,11-14H,1,6-9H2,2-4H3/t11-,12+,13-,14+/m0/s1
InChIKeyREVNOMWBPCIKKT-RFQIPJPRSA-N
MW284.35 g/mol
LogP2.19
Rot. Bonds6

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

[(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate (PubChem CID 73057325) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
PubChem CID73057325
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name[(3aR,4R,6S,6aS)-2,2-diethyl-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)[C@H]2OC(CC)(CC)O[C@H]21
InChIInChI=1S/C15H24O5/c1-5-8-11-13-14(12(18-11)9-17-10(4)16)20-15(6-2,7-3)19-13/h5,11-14H,1,6-9H2,2-4H3/t11-,12+,13-,14+/m0/s1
InChIKeyREVNOMWBPCIKKT-RFQIPJPRSA-N
XLogP2.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate with MolForge

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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
[(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
(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate (CID 73057325) is [(3aR,4R,6S,6aS)-2,2-diethyl-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 [(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6S,6aS)-2,2-diethyl-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)[C@H]2OC(CC)(CC)O[C@H]21.
What is the InChIKey of [(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
The InChIKey is REVNOMWBPCIKKT-RFQIPJPRSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-8-11-13-14(12(18-11)9-17-10(4)16)20-15(6-2,7-3)19-13/h5,11-14H,1,6-9H2,2-4H3/t11-,12+,13-,14+/m0/s1.
What are the key properties of [(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
[(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate has a molecular weight of 284.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate is sourced from PubChem (CID 73057325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).