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

C15H20BrClO2 — CID 162890455

IUPAC(2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC#CC=CC[C@@H]1O[C@@H]2C[C@H](Br)[C@H](CC)O[C@@H]2C[C@@H]1Cl
InChIInChI=1S/C15H20BrClO2/c1-3-5-6-7-13-11(17)9-15-14(19-13)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/t10-,11-,12-,13-,14+,15+/m0/s1
InChIKeyNVMRARRBFWEZAC-GXYBRJDSSA-N
MW347.68 g/mol
LogP3.66
Rot. Bonds3

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

(2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (PubChem CID 162890455) has the molecular formula C15H20BrClO2 and a molecular weight of 347.68 g/mol. Its IUPAC name is (2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-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,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
PubChem CID162890455
Molecular FormulaC15H20BrClO2
Molecular Weight347.68 g/mol
Exact Mass346.03
IUPAC Name(2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC#CC=CC[C@@H]1O[C@@H]2C[C@H](Br)[C@H](CC)O[C@@H]2C[C@@H]1Cl
InChIInChI=1S/C15H20BrClO2/c1-3-5-6-7-13-11(17)9-15-14(19-13)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/t10-,11-,12-,13-,14+,15+/m0/s1
InChIKeyNVMRARRBFWEZAC-GXYBRJDSSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.66
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-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,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (CID 162890455) is (2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-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,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-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,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is C#CC=CC[C@@H]1O[C@@H]2C[C@H](Br)[C@H](CC)O[C@@H]2C[C@@H]1Cl.
What is the InChIKey of (2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The InChIKey is NVMRARRBFWEZAC-GXYBRJDSSA-N. The full InChI is InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-11(17)9-15-14(19-13)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/t10-,11-,12-,13-,14+,15+/m0/s1.
What are the key properties of (2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
(2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran has a molecular weight of 347.68 g/mol, XLogP of 3.66, 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,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is sourced from PubChem (CID 162890455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).