(3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

C13H20O3 — CID 160577301

IUPAC(3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESCC#C[C@@]1(C)[C@@H](CC)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O3/c1-6-8-13(5)9(7-2)14-11-10(13)15-12(3,4)16-11/h9-11H,7H2,1-5H3/t9-,10+,11-,13+/m1/s1
InChIKeyZIXBSNFSRYWCGG-XZUYRWCXSA-N
MW224.30 g/mol
LogP2.30
Rot. Bonds1

About (3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (PubChem CID 160577301) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
PubChem CID160577301
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
SMILESCC#C[C@@]1(C)[C@@H](CC)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O3/c1-6-8-13(5)9(7-2)14-11-10(13)15-12(3,4)16-11/h9-11H,7H2,1-5H3/t9-,10+,11-,13+/m1/s1
InChIKeyZIXBSNFSRYWCGG-XZUYRWCXSA-N
XLogP2.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 121443549
(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
magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide
CID 162208591
(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
(3aR,5R,6R)-6-(benzylamino)-5-ethyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 174151379
(3R)-3-ethyl-2,2-dimethyloxirane
CID 12568504
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate
CID 66742152
(3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 91175665
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (CID 160577301) is (3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is CC#C[C@@]1(C)[C@@H](CC)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
The InChIKey is ZIXBSNFSRYWCGG-XZUYRWCXSA-N. The full InChI is InChI=1S/C13H20O3/c1-6-8-13(5)9(7-2)14-11-10(13)15-12(3,4)16-11/h9-11H,7H2,1-5H3/t9-,10+,11-,13+/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole has a molecular weight of 224.30 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is sourced from PubChem (CID 160577301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).