[(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate

C21H34O7 — CID 11761146

IUPAC[(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate
SMILESCCC(/C=C(\C)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)CC
InChIInChI=1S/C21H34O7/c1-8-13(9-2)10-12(3)18(22)24-16-15(14-11-23-20(4,5)26-14)25-19-17(16)27-21(6,7)28-19/h10,13-17,19H,8-9,11H2,1-7H3/b12-10+/t14-,15-,16+,17-,19-/m1/s1
InChIKeyBVEBMRGWPZWMKI-XQTQRCFESA-N
MW398.50 g/mol
LogP3.31
Rot. Bonds6

About [(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate

[(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate (PubChem CID 11761146) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate.

Molecular Properties

Compound Name[(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate
PubChem CID11761146
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name[(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate
SMILESCCC(/C=C(\C)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)CC
InChIInChI=1S/C21H34O7/c1-8-13(9-2)10-12(3)18(22)24-16-15(14-11-23-20(4,5)26-14)25-19-17(16)27-21(6,7)28-19/h10,13-17,19H,8-9,11H2,1-7H3/b12-10+/t14-,15-,16+,17-,19-/m1/s1
InChIKeyBVEBMRGWPZWMKI-XQTQRCFESA-N
XLogP3.31
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate?
The IUPAC name of [(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate (CID 11761146) is [(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate.
What is the SMILES notation for [(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate?
The canonical SMILES for [(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate is CCC(/C=C(\C)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)CC.
What is the InChIKey of [(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate?
The InChIKey is BVEBMRGWPZWMKI-XQTQRCFESA-N. The full InChI is InChI=1S/C21H34O7/c1-8-13(9-2)10-12(3)18(22)24-16-15(14-11-23-20(4,5)26-14)25-19-17(16)27-21(6,7)28-19/h10,13-17,19H,8-9,11H2,1-7H3/b12-10+/t14-,15-,16+,17-,19-/m1/s1.
What are the key properties of [(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate?
[(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate has a molecular weight of 398.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,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] (E)-4-ethyl-2-methylhex-2-enoate is sourced from PubChem (CID 11761146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).