[(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate

C21H30O5 — CID 163114707

IUPAC[(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
SMILESC/C=C(\C(C)C1=CCCC(C)(C)C1)[C@@H]1[C@@H](OC(C)=O)O[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C21H30O5/c1-6-15(12(2)14-8-7-9-21(4,5)11-14)18-16-10-17(23)25-19(16)26-20(18)24-13(3)22/h6,8,12,16,18-20H,7,9-11H2,1-5H3/b15-6+/t12?,16-,18+,19+,20+/m1/s1
InChIKeyWAKWQRLYHBSGJG-SLJCLKODSA-N
MW362.47 g/mol
LogP4.13
Rot. Bonds4

About [(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate

[(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (PubChem CID 163114707) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
PubChem CID163114707
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
SMILESC/C=C(\C(C)C1=CCCC(C)(C)C1)[C@@H]1[C@@H](OC(C)=O)O[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C21H30O5/c1-6-15(12(2)14-8-7-9-21(4,5)11-14)18-16-10-17(23)25-19(16)26-20(18)24-13(3)22/h6,8,12,16,18-20H,7,9-11H2,1-5H3/b15-6+/t12?,16-,18+,19+,20+/m1/s1
InChIKeyWAKWQRLYHBSGJG-SLJCLKODSA-N
XLogP4.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The IUPAC name of [(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (CID 163114707) is [(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The canonical SMILES for [(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate is C/C=C(\C(C)C1=CCCC(C)(C)C1)[C@@H]1[C@@H](OC(C)=O)O[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of [(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The InChIKey is WAKWQRLYHBSGJG-SLJCLKODSA-N. The full InChI is InChI=1S/C21H30O5/c1-6-15(12(2)14-8-7-9-21(4,5)11-14)18-16-10-17(23)25-19(16)26-20(18)24-13(3)22/h6,8,12,16,18-20H,7,9-11H2,1-5H3/b15-6+/t12?,16-,18+,19+,20+/m1/s1.
What are the key properties of [(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
[(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate has a molecular weight of 362.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,6aR)-3-[(E)-4-(5,5-dimethylcyclohexen-1-yl)pent-2-en-3-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate is sourced from PubChem (CID 163114707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).