methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

C16H26O5 — CID 16664646

IUPACmethyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCCC/C=C\C1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC
InChIInChI=1S/C16H26O5/c1-5-6-7-8-9-12-11(10-13(17)18-4)14-15(19-12)21-16(2,3)20-14/h8-9,11-12,14-15H,5-7,10H2,1-4H3/b9-8-/t11-,12?,14-,15-/m1/s1
InChIKeyWWAUQLPTHQZEOH-KSQPMPRNSA-N
MW298.38 g/mol
LogP2.79
Rot. Bonds6

About methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (PubChem CID 16664646) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
PubChem CID16664646
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCCC/C=C\C1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC
InChIInChI=1S/C16H26O5/c1-5-6-7-8-9-12-11(10-13(17)18-4)14-15(19-12)21-16(2,3)20-14/h8-9,11-12,14-15H,5-7,10H2,1-4H3/b9-8-/t11-,12?,14-,15-/m1/s1
InChIKeyWWAUQLPTHQZEOH-KSQPMPRNSA-N
XLogP2.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-pentyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664772
methyl 2-[(3aR,5S,6aR)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 122606314
benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 122202441
2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid
CID 68764417
ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate
CID 14965783
methyl (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolan-4-yl]pent-4-enoate
CID 10684309
(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbaldehyde
CID 11242348
methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23158622
methyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 10868575
(E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11300978
(Z)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11208737
[(E)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-4-enyl] methanesulfonate
CID 11647262

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (CID 16664646) is methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is CCCC/C=C\C1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The InChIKey is WWAUQLPTHQZEOH-KSQPMPRNSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-6-7-8-9-12-11(10-13(17)18-4)14-15(19-12)21-16(2,3)20-14/h8-9,11-12,14-15H,5-7,10H2,1-4H3/b9-8-/t11-,12?,14-,15-/m1/s1.
What are the key properties of methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate has a molecular weight of 298.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,6R,6aR)-5-[(Z)-hex-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 16664646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).