methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

C13H20O6 — CID 100977633

IUPACmethyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
SMILESC=CC[C@]1(C(=O)OC)O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H20O6/c1-6-7-13(11(14)16-5)9-8(10(15-4)19-13)17-12(2,3)18-9/h6,8-10H,1,7H2,2-5H3/t8-,9+,10-,13-/m0/s1
InChIKeyBOWXWWJJCFWRJU-WJZNIJOASA-N
MW272.30 g/mol
LogP1.00
Rot. Bonds4

About methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (PubChem CID 100977633) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
PubChem CID100977633
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
SMILESC=CC[C@]1(C(=O)OC)O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H20O6/c1-6-7-13(11(14)16-5)9-8(10(15-4)19-13)17-12(2,3)18-9/h6,8-10H,1,7H2,2-5H3/t8-,9+,10-,13-/m0/s1
InChIKeyBOWXWWJJCFWRJU-WJZNIJOASA-N
XLogP1.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate with MolForge

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Related Compounds

(4S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 386049
[(3S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 386051
[3-Allyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-tetrahydrofuran-3-yl] acetate
CID 496054
methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-[(3R)-pent-1-en-3-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 100977637
Kgjkwslujdecns-vhskpijisa-
CID 11241311
[(1S)-1-[(5R,6R)-6-butoxy-5-formyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate
CID 89856828
(3aR,5R,6R,6aR)-6-butoxy-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 89856883
(3aR,5S,6R,6aR)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 118028646
[(1S)-1-[(3aR,5S,6R,6aR)-5-formyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate
CID 118028667
1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one
CID 118028684
[(1S)-1-[(3aR,5R,6R,6aR)-6-butoxy-5-formyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-enyl] 2,2-dimethylpropanoate
CID 118030679
2,2-dimethyl-5-prop-2-enyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 123853391

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The IUPAC name of methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (CID 100977633) is methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is C=CC[C@]1(C(=O)OC)O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The InChIKey is BOWXWWJJCFWRJU-WJZNIJOASA-N. The full InChI is InChI=1S/C13H20O6/c1-6-7-13(11(14)16-5)9-8(10(15-4)19-13)17-12(2,3)18-9/h6,8-10H,1,7H2,2-5H3/t8-,9+,10-,13-/m0/s1.
What are the key properties of methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 100977633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).