(2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

C15H20Br2O2 — CID 163076735

IUPAC(2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC#C/C=C\C[C@@H]1O[C@@H]2C[C@@H](Br)[C@H](CC)O[C@@H]2C[C@@H]1Br
InChIInChI=1S/C15H20Br2O2/c1-3-5-6-7-13-11(17)9-14-15(19-13)8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyONEBNODSYJNGPV-PBKUKDDRSA-N
MW392.13 g/mol
LogP3.82
Rot. Bonds3

About (2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

(2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (PubChem CID 163076735) has the molecular formula C15H20Br2O2 and a molecular weight of 392.13 g/mol. Its IUPAC name is (2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.

Molecular Properties

Compound Name(2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
PubChem CID163076735
Molecular FormulaC15H20Br2O2
Molecular Weight392.13 g/mol
Exact Mass389.98
IUPAC Name(2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC#C/C=C\C[C@@H]1O[C@@H]2C[C@@H](Br)[C@H](CC)O[C@@H]2C[C@@H]1Br
InChIInChI=1S/C15H20Br2O2/c1-3-5-6-7-13-11(17)9-14-15(19-13)8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyONEBNODSYJNGPV-PBKUKDDRSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.13
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The IUPAC name of (2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (CID 163076735) is (2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.
What is the SMILES notation for (2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The canonical SMILES for (2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is C#C/C=C\C[C@@H]1O[C@@H]2C[C@@H](Br)[C@H](CC)O[C@@H]2C[C@@H]1Br.
What is the InChIKey of (2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The InChIKey is ONEBNODSYJNGPV-PBKUKDDRSA-N. The full InChI is InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-11(17)9-14-15(19-13)8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13+,14-,15-/m1/s1.
What are the key properties of (2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
(2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran has a molecular weight of 392.13 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is sourced from PubChem (CID 163076735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).