[(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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate

C27H42O7 — CID 10994433

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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate
SMILESC=C(C)[C@@H](C/C=C(\C)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
InChIInChI=1S/C27H42O7/c1-16(2)11-10-12-18(5)13-14-19(17(3)4)24(28)30-22-21(20-15-29-26(6,7)32-20)31-25-23(22)33-27(8,9)34-25/h11,13,19-23,25H,3,10,12,14-15H2,1-2,4-9H3/b18-13+/t19-,20-,21-,22+,23-,25-/m1/s1
InChIKeyAMZGKYURFARFSP-FMCGAEKESA-N
MW478.63 g/mol
LogP5.20
Rot. Bonds9

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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate

[(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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate (PubChem CID 10994433) has the molecular formula C27H42O7 and a molecular weight of 478.63 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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate.

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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate
PubChem CID10994433
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate
SMILESC=C(C)[C@@H](C/C=C(\C)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
InChIInChI=1S/C27H42O7/c1-16(2)11-10-12-18(5)13-14-19(17(3)4)24(28)30-22-21(20-15-29-26(6,7)32-20)31-25-23(22)33-27(8,9)34-25/h11,13,19-23,25H,3,10,12,14-15H2,1-2,4-9H3/b18-13+/t19-,20-,21-,22+,23-,25-/m1/s1
InChIKeyAMZGKYURFARFSP-FMCGAEKESA-N
XLogP5.20
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate 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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate?
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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate (CID 10994433) 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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate.
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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate?
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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate is C=C(C)[C@@H](C/C=C(\C)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.
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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate?
The InChIKey is AMZGKYURFARFSP-FMCGAEKESA-N. The full InChI is InChI=1S/C27H42O7/c1-16(2)11-10-12-18(5)13-14-19(17(3)4)24(28)30-22-21(20-15-29-26(6,7)32-20)31-25-23(22)33-27(8,9)34-25/h11,13,19-23,25H,3,10,12,14-15H2,1-2,4-9H3/b18-13+/t19-,20-,21-,22+,23-,25-/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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate?
[(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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate has a molecular weight of 478.63 g/mol, XLogP of 5.20, 9 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] (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienoate is sourced from PubChem (CID 10994433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).