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

C15H26O5 — CID 16664772

IUPACmethyl 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-pentyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCCCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC
InChIInChI=1S/C15H26O5/c1-5-6-7-8-11-10(9-12(16)17-4)13-14(18-11)20-15(2,3)19-13/h10-11,13-14H,5-9H2,1-4H3/t10-,11-,13-,14-/m1/s1
InChIKeyRMOVZDMLPISJKT-HBJVGIJOSA-N
MW286.37 g/mol
LogP2.62
Rot. Bonds6

About 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

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 (PubChem CID 16664772) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-pentyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
PubChem CID16664772
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namemethyl 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-pentyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCCCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC
InChIInChI=1S/C15H26O5/c1-5-6-7-8-11-10(9-12(16)17-4)13-14(18-11)20-15(2,3)19-13/h10-11,13-14H,5-9H2,1-4H3/t10-,11-,13-,14-/m1/s1
InChIKeyRMOVZDMLPISJKT-HBJVGIJOSA-N
XLogP2.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dodecanoate
CID 100911354
[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate
CID 99733251
[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate
CID 91697753
[(1R,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dodecanoate
CID 124766286
ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 86700976
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
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
ethyl 2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]acetate
CID 10712532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC.
What is the InChIKey of 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?
The InChIKey is RMOVZDMLPISJKT-HBJVGIJOSA-N. The full InChI is InChI=1S/C15H26O5/c1-5-6-7-8-11-10(9-12(16)17-4)13-14(18-11)20-15(2,3)19-13/h10-11,13-14H,5-9H2,1-4H3/t10-,11-,13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 286.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16664772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).